feature engineering_stepwise selection.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "controlled-suspect",
   "metadata": {},
   "outputs": [],
   "source": [
    "## attempt to use stepwise on datasets. \n",
    "## First, import datasets\n",
    "mydata <-read.table('classification_stepwise_ready.csv', header=TRUE, sep=',')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "sophisticated-merit",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<table>\n",
       "<thead><tr><th scope=col>naAromAtom</th><th scope=col>nAtom</th><th scope=col>nN</th><th scope=col>nO</th><th scope=col>nS</th><th scope=col>nF</th><th scope=col>nCl</th><th scope=col>BCUTw.1h</th><th scope=col>BCUTp.1l</th><th scope=col>BCUTp.1h</th><th scope=col>...</th><th scope=col>n6Ring</th><th scope=col>nFRing</th><th scope=col>nF9Ring</th><th scope=col>nF10Ring</th><th scope=col>nFG12Ring</th><th scope=col>nHeteroRing</th><th scope=col>n6HeteroRing</th><th scope=col>VE3_D</th><th scope=col>VR1_D</th><th scope=col>class_label</th></tr></thead>\n",
       "<tbody>\n",
       "\t<tr><td>18        </td><td> 67       </td><td>1         </td><td>1         </td><td>0         </td><td>0         </td><td>0         </td><td>15.99492  </td><td>6.656434  </td><td> 9.900787 </td><td>...       </td><td>5         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td>-17.743103</td><td> 432.6675 </td><td>active    </td></tr>\n",
       "\t<tr><td>24        </td><td> 95       </td><td>3         </td><td>9         </td><td>0         </td><td>2         </td><td>0         </td><td>18.99942  </td><td>4.235250  </td><td>10.961280 </td><td>...       </td><td>4         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>-11.027942</td><td> 676.2296 </td><td>active    </td></tr>\n",
       "\t<tr><td>18        </td><td>101       </td><td>3         </td><td>9         </td><td>0         </td><td>2         </td><td>0         </td><td>18.99942  </td><td>4.235268  </td><td>10.961845 </td><td>...       </td><td>4         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>-11.027942</td><td> 676.2296 </td><td>active    </td></tr>\n",
       "\t<tr><td>18        </td><td>101       </td><td>3         </td><td>9         </td><td>0         </td><td>2         </td><td>0         </td><td>18.99942  </td><td>4.235268  </td><td>10.961845 </td><td>...       </td><td>4         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>-11.027942</td><td> 676.2296 </td><td>inactive  </td></tr>\n",
       "\t<tr><td>10        </td><td> 96       </td><td>3         </td><td>9         </td><td>0         </td><td>0         </td><td>0         </td><td>16.00301  </td><td>4.686416  </td><td>10.635948 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>0         </td><td>0         </td><td>-22.814477</td><td> 664.5215 </td><td>inactive  </td></tr>\n",
       "\t<tr><td>12        </td><td> 34       </td><td>0         </td><td>7         </td><td>0         </td><td>0         </td><td>0         </td><td>16.00166  </td><td>4.920514  </td><td>10.020703 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -4.615264</td><td> 244.0890 </td><td>inactive  </td></tr>\n",
       "\t<tr><td>12        </td><td> 34       </td><td>0         </td><td>7         </td><td>0         </td><td>0         </td><td>0         </td><td>16.00166  </td><td>4.920514  </td><td>10.020703 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -4.615264</td><td> 244.0890 </td><td>inactive  </td></tr>\n",
       "\t<tr><td>12        </td><td> 35       </td><td>0         </td><td>6         </td><td>0         </td><td>0         </td><td>0         </td><td>15.99994  </td><td>4.917999  </td><td> 9.940203 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -5.190865</td><td> 244.6898 </td><td>inactive  </td></tr>\n",
       "\t<tr><td>12        </td><td> 35       </td><td>0         </td><td>6         </td><td>0         </td><td>0         </td><td>0         </td><td>15.99994  </td><td>4.917999  </td><td> 9.940203 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -5.190865</td><td> 244.6898 </td><td>inactive  </td></tr>\n",
       "\t<tr><td>12        </td><td> 89       </td><td>3         </td><td>6         </td><td>0         </td><td>2         </td><td>0         </td><td>18.99942  </td><td>3.728303  </td><td>11.114282 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.923275</td><td>1092.2419 </td><td>active    </td></tr>\n",
       "\t<tr><td>12        </td><td> 68       </td><td>5         </td><td>3         </td><td>0         </td><td>6         </td><td>0         </td><td>19.00384  </td><td>3.649764  </td><td>10.648702 </td><td>...       </td><td>3         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>1         </td><td>1         </td><td> -6.252305</td><td>1063.5234 </td><td>active    </td></tr>\n",
       "\t<tr><td>11        </td><td> 35       </td><td>4         </td><td>2         </td><td>2         </td><td>0         </td><td>0         </td><td>31.97307  </td><td>4.598134  </td><td>10.829445 </td><td>...       </td><td>1         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>1         </td><td>0         </td><td> -5.153389</td><td> 439.2218 </td><td>active    </td></tr>\n",
       "\t<tr><td>12        </td><td> 56       </td><td>4         </td><td>3         </td><td>0         </td><td>0         </td><td>1         </td><td>34.96885  </td><td>4.742800  </td><td>10.599180 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -9.140419</td><td> 331.6382 </td><td>active    </td></tr>\n",
       "\t<tr><td> 6        </td><td>109       </td><td>6         </td><td>7         </td><td>0         </td><td>0         </td><td>0         </td><td>16.00100  </td><td>4.883969  </td><td>11.193325 </td><td>...       </td><td>1         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>2         </td><td>1         </td><td> -7.792675</td><td> 714.5539 </td><td>active    </td></tr>\n",
       "\t<tr><td> 6        </td><td>106       </td><td>6         </td><td>7         </td><td>0         </td><td>0         </td><td>0         </td><td>16.00100  </td><td>4.844674  </td><td>11.114721 </td><td>...       </td><td>1         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>2         </td><td>1         </td><td> -8.399319</td><td> 684.4409 </td><td>active    </td></tr>\n",
       "\t<tr><td>12        </td><td> 70       </td><td>3         </td><td>5         </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>5.495148  </td><td>11.775436 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.129935</td><td> 439.2667 </td><td>active    </td></tr>\n",
       "\t<tr><td>12        </td><td> 70       </td><td>3         </td><td>4         </td><td>1         </td><td>0         </td><td>0         </td><td>31.97268  </td><td>5.766209  </td><td>11.770358 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -9.420811</td><td> 840.4096 </td><td>active    </td></tr>\n",
       "\t<tr><td>12        </td><td> 74       </td><td>3         </td><td>5         </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>5.761105  </td><td>11.808688 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.308109</td><td> 520.6521 </td><td>active    </td></tr>\n",
       "\t<tr><td>12        </td><td> 70       </td><td>3         </td><td>4         </td><td>1         </td><td>0         </td><td>0         </td><td>31.97268  </td><td>5.766209  </td><td>11.770358 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -9.420811</td><td> 840.4096 </td><td>active    </td></tr>\n",
       "\t<tr><td>12        </td><td> 66       </td><td>4         </td><td>5         </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>5.097029  </td><td>11.725669 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.482207</td><td> 356.8786 </td><td>active    </td></tr>\n",
       "\t<tr><td>12        </td><td> 72       </td><td>3         </td><td>4         </td><td>1         </td><td>0         </td><td>0         </td><td>31.97268  </td><td>5.755662  </td><td>11.749264 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -9.420811</td><td> 840.4096 </td><td>active    </td></tr>\n",
       "\t<tr><td>12        </td><td> 77       </td><td>3         </td><td>5         </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>5.791026  </td><td>11.820025 </td><td>...       </td><td>3         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.877487</td><td> 407.3345 </td><td>active    </td></tr>\n",
       "\t<tr><td>18        </td><td> 71       </td><td>3         </td><td>5         </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>5.788750  </td><td>11.815513 </td><td>...       </td><td>3         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.877487</td><td> 407.3345 </td><td>active    </td></tr>\n",
       "\t<tr><td>12        </td><td> 86       </td><td>4         </td><td>4         </td><td>1         </td><td>0         </td><td>0         </td><td>31.97268  </td><td>5.029951  </td><td>11.757744 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.041997</td><td> 416.0241 </td><td>active    </td></tr>\n",
       "\t<tr><td>12        </td><td> 86       </td><td>4         </td><td>4         </td><td>1         </td><td>0         </td><td>0         </td><td>31.97268  </td><td>5.029951  </td><td>11.757744 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.041997</td><td> 416.0241 </td><td>active    </td></tr>\n",
       "\t<tr><td>24        </td><td> 91       </td><td>5         </td><td>5         </td><td>1         </td><td>1         </td><td>0         </td><td>31.97207  </td><td>4.044668  </td><td>11.793362 </td><td>...       </td><td>4         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -8.059900</td><td> 621.2881 </td><td>active    </td></tr>\n",
       "\t<tr><td>18        </td><td> 91       </td><td>5         </td><td>7         </td><td>1         </td><td>1         </td><td>0         </td><td>31.97207  </td><td>4.044670  </td><td>11.794129 </td><td>...       </td><td>3         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>1         </td><td>0         </td><td>-15.227033</td><td> 734.8899 </td><td>inactive  </td></tr>\n",
       "\t<tr><td>18        </td><td> 91       </td><td>5         </td><td>7         </td><td>1         </td><td>1         </td><td>0         </td><td>31.97207  </td><td>4.044670  </td><td>11.794129 </td><td>...       </td><td>3         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>1         </td><td>0         </td><td>-15.227033</td><td> 734.8899 </td><td>inactive  </td></tr>\n",
       "\t<tr><td>24        </td><td> 91       </td><td>5         </td><td>5         </td><td>1         </td><td>1         </td><td>0         </td><td>31.97207  </td><td>4.044668  </td><td>11.793362 </td><td>...       </td><td>4         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -8.059900</td><td> 621.2881 </td><td>active    </td></tr>\n",
       "\t<tr><td>18        </td><td> 85       </td><td>5         </td><td>5         </td><td>1         </td><td>1         </td><td>0         </td><td>31.97207  </td><td>4.044666  </td><td>11.793109 </td><td>...       </td><td>3         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>-14.531358</td><td> 546.5707 </td><td>active    </td></tr>\n",
       "\t<tr><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>   </td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td></tr>\n",
       "\t<tr><td>12          </td><td> 50         </td><td>5           </td><td> 3          </td><td>0           </td><td>4           </td><td>0           </td><td>19.00205    </td><td>2.939589    </td><td>11.454208   </td><td>...         </td><td>3           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>2           </td><td>2           </td><td>  -3.465152 </td><td>6.683248e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 79         </td><td>4           </td><td> 5          </td><td>1           </td><td>0           </td><td>0           </td><td>31.97207    </td><td>5.648725    </td><td>11.794637   </td><td>...         </td><td>3           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td> -29.154748 </td><td>6.520138e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>10          </td><td> 48         </td><td>3           </td><td> 0          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.541127    </td><td>10.281741   </td><td>...         </td><td>2           </td><td>1           </td><td>0           </td><td>1           </td><td>0           </td><td>1           </td><td>1           </td><td>  -3.094108 </td><td>1.954211e+02</td><td>inactive    </td></tr>\n",
       "\t<tr><td>16          </td><td> 60         </td><td>4           </td><td> 1          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96885    </td><td>6.130641    </td><td>10.656506   </td><td>...         </td><td>3           </td><td>1           </td><td>0           </td><td>1           </td><td>0           </td><td>3           </td><td>1           </td><td>  -9.248781 </td><td>4.511034e+02</td><td>inactive    </td></tr>\n",
       "\t<tr><td>12          </td><td> 44         </td><td>1           </td><td> 1          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99492    </td><td>6.665938    </td><td> 9.848635   </td><td>...         </td><td>3           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>1           </td><td>1           </td><td>  -4.137462 </td><td>1.842386e+02</td><td>inactive    </td></tr>\n",
       "\t<tr><td> 6          </td><td>127         </td><td>8           </td><td>14          </td><td>0           </td><td>0           </td><td>0           </td><td>16.00812    </td><td>3.817541    </td><td>10.806786   </td><td>...         </td><td>1           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td> -19.331455 </td><td>9.202038e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>24          </td><td> 48         </td><td>5           </td><td> 2          </td><td>0           </td><td>2           </td><td>0           </td><td>18.99941    </td><td>4.119366    </td><td>12.774595   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>-114.474055 </td><td>1.000000e+07</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 39         </td><td>4           </td><td> 2          </td><td>0           </td><td>1           </td><td>1           </td><td>34.96938    </td><td>4.138935    </td><td>12.631203   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.896620 </td><td>2.668486e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 39         </td><td>4           </td><td> 2          </td><td>0           </td><td>1           </td><td>1           </td><td>34.96938    </td><td>4.222310    </td><td>12.641625   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.896620 </td><td>2.668486e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 44         </td><td>4           </td><td> 2          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.125069    </td><td>12.673401   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.513799 </td><td>3.546022e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 43         </td><td>5           </td><td> 3          </td><td>0           </td><td>0           </td><td>2           </td><td>34.97016    </td><td>5.262839    </td><td>12.581092   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.209592 </td><td>3.246260e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 56         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.125397    </td><td>12.842746   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -6.752213 </td><td>7.384175e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 56         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.125373    </td><td>12.830449   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -6.752213 </td><td>7.384175e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>24          </td><td> 53         </td><td>5           </td><td> 2          </td><td>0           </td><td>1           </td><td>0           </td><td>18.99841    </td><td>4.119742    </td><td>12.816793   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -7.820949 </td><td>5.656604e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 60         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.732930    </td><td>12.846903   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -5.054996 </td><td>4.711580e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 57         </td><td>4           </td><td> 4          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99795    </td><td>3.952197    </td><td>12.843665   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -5.512720 </td><td>5.396478e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 64         </td><td>4           </td><td> 4          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99795    </td><td>5.234212    </td><td>12.850008   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>6           </td><td>4           </td><td>  -4.839005 </td><td>9.629266e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 47         </td><td>5           </td><td> 4          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>4.868858    </td><td>12.473999   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.441780 </td><td>3.471782e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 46         </td><td>5           </td><td> 3          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.261475    </td><td>12.493780   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.209592 </td><td>3.246260e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 50         </td><td>5           </td><td> 3          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.263552    </td><td>12.626780   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.622033 </td><td>4.849962e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 57         </td><td>5           </td><td> 4          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.265130    </td><td>12.727844   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -4.999236 </td><td>4.704072e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 55         </td><td>5           </td><td> 4          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.265291    </td><td>12.738141   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -4.999236 </td><td>4.704072e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>24          </td><td> 48         </td><td>5           </td><td> 2          </td><td>0           </td><td>2           </td><td>0           </td><td>18.99941    </td><td>4.119366    </td><td>12.774595   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>-114.474055 </td><td>1.000000e+07</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 39         </td><td>4           </td><td> 2          </td><td>0           </td><td>1           </td><td>1           </td><td>34.96938    </td><td>4.138935    </td><td>12.631203   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.896620 </td><td>2.668486e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 44         </td><td>4           </td><td> 2          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.125069    </td><td>12.673401   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.513799 </td><td>3.546022e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 43         </td><td>5           </td><td> 3          </td><td>0           </td><td>0           </td><td>2           </td><td>34.97016    </td><td>5.262839    </td><td>12.581092   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.209592 </td><td>3.246260e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 56         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.125397    </td><td>12.842746   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -6.752213 </td><td>7.384175e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 56         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.125373    </td><td>12.830449   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -6.752213 </td><td>7.384175e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>24          </td><td> 53         </td><td>5           </td><td> 2          </td><td>0           </td><td>1           </td><td>0           </td><td>18.99841    </td><td>4.119742    </td><td>12.816793   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -7.820949 </td><td>5.656604e+02</td><td>active      </td></tr>\n",
       "\t<tr><td>18          </td><td> 60         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.732930    </td><td>12.846903   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -5.054996 </td><td>4.711580e+02</td><td>active      </td></tr>\n",
       "</tbody>\n",
       "</table>\n"
      ],
      "text/latex": [
       "\\begin{tabular}{r|lllllllllllllllllllllllllllllllllllllll}\n",
       " naAromAtom & nAtom & nN & nO & nS & nF & nCl & BCUTw.1h & BCUTp.1l & BCUTp.1h & ... & n6Ring & nFRing & nF9Ring & nF10Ring & nFG12Ring & nHeteroRing & n6HeteroRing & VE3\\_D & VR1\\_D & class\\_label\\\\\n",
       "\\hline\n",
       "\t 18         &  67        & 1          & 1          & 0          & 0          & 0          & 15.99492   & 6.656434   &  9.900787  & ...        & 5          & 1          & 0          & 1          & 0          & 1          & 1          & -17.743103 &  432.6675  & active    \\\\\n",
       "\t 24         &  95        & 3          & 9          & 0          & 2          & 0          & 18.99942   & 4.235250   & 10.961280  & ...        & 4          & 0          & 0          & 0          & 0          & 0          & 0          & -11.027942 &  676.2296  & active    \\\\\n",
       "\t 18         & 101        & 3          & 9          & 0          & 2          & 0          & 18.99942   & 4.235268   & 10.961845  & ...        & 4          & 0          & 0          & 0          & 0          & 0          & 0          & -11.027942 &  676.2296  & active    \\\\\n",
       "\t 18         & 101        & 3          & 9          & 0          & 2          & 0          & 18.99942   & 4.235268   & 10.961845  & ...        & 4          & 0          & 0          & 0          & 0          & 0          & 0          & -11.027942 &  676.2296  & inactive  \\\\\n",
       "\t 10         &  96        & 3          & 9          & 0          & 0          & 0          & 16.00301   & 4.686416   & 10.635948  & ...        & 3          & 1          & 0          & 1          & 0          & 0          & 0          & -22.814477 &  664.5215  & inactive  \\\\\n",
       "\t 12         &  34        & 0          & 7          & 0          & 0          & 0          & 16.00166   & 4.920514   & 10.020703  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -4.615264 &  244.0890  & inactive  \\\\\n",
       "\t 12         &  34        & 0          & 7          & 0          & 0          & 0          & 16.00166   & 4.920514   & 10.020703  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -4.615264 &  244.0890  & inactive  \\\\\n",
       "\t 12         &  35        & 0          & 6          & 0          & 0          & 0          & 15.99994   & 4.917999   &  9.940203  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -5.190865 &  244.6898  & inactive  \\\\\n",
       "\t 12         &  35        & 0          & 6          & 0          & 0          & 0          & 15.99994   & 4.917999   &  9.940203  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -5.190865 &  244.6898  & inactive  \\\\\n",
       "\t 12         &  89        & 3          & 6          & 0          & 2          & 0          & 18.99942   & 3.728303   & 11.114282  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.923275 & 1092.2419  & active    \\\\\n",
       "\t 12         &  68        & 5          & 3          & 0          & 6          & 0          & 19.00384   & 3.649764   & 10.648702  & ...        & 3          & 0          & 0          & 0          & 0          & 1          & 1          &  -6.252305 & 1063.5234  & active    \\\\\n",
       "\t 11         &  35        & 4          & 2          & 2          & 0          & 0          & 31.97307   & 4.598134   & 10.829445  & ...        & 1          & 0          & 0          & 0          & 0          & 1          & 0          &  -5.153389 &  439.2218  & active    \\\\\n",
       "\t 12         &  56        & 4          & 3          & 0          & 0          & 1          & 34.96885   & 4.742800   & 10.599180  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -9.140419 &  331.6382  & active    \\\\\n",
       "\t  6         & 109        & 6          & 7          & 0          & 0          & 0          & 16.00100   & 4.883969   & 11.193325  & ...        & 1          & 0          & 0          & 0          & 0          & 2          & 1          &  -7.792675 &  714.5539  & active    \\\\\n",
       "\t  6         & 106        & 6          & 7          & 0          & 0          & 0          & 16.00100   & 4.844674   & 11.114721  & ...        & 1          & 0          & 0          & 0          & 0          & 2          & 1          &  -8.399319 &  684.4409  & active    \\\\\n",
       "\t 12         &  70        & 3          & 5          & 1          & 0          & 0          & 31.97207   & 5.495148   & 11.775436  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.129935 &  439.2667  & active    \\\\\n",
       "\t 12         &  70        & 3          & 4          & 1          & 0          & 0          & 31.97268   & 5.766209   & 11.770358  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -9.420811 &  840.4096  & active    \\\\\n",
       "\t 12         &  74        & 3          & 5          & 1          & 0          & 0          & 31.97207   & 5.761105   & 11.808688  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.308109 &  520.6521  & active    \\\\\n",
       "\t 12         &  70        & 3          & 4          & 1          & 0          & 0          & 31.97268   & 5.766209   & 11.770358  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -9.420811 &  840.4096  & active    \\\\\n",
       "\t 12         &  66        & 4          & 5          & 1          & 0          & 0          & 31.97207   & 5.097029   & 11.725669  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.482207 &  356.8786  & active    \\\\\n",
       "\t 12         &  72        & 3          & 4          & 1          & 0          & 0          & 31.97268   & 5.755662   & 11.749264  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -9.420811 &  840.4096  & active    \\\\\n",
       "\t 12         &  77        & 3          & 5          & 1          & 0          & 0          & 31.97207   & 5.791026   & 11.820025  & ...        & 3          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.877487 &  407.3345  & active    \\\\\n",
       "\t 18         &  71        & 3          & 5          & 1          & 0          & 0          & 31.97207   & 5.788750   & 11.815513  & ...        & 3          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.877487 &  407.3345  & active    \\\\\n",
       "\t 12         &  86        & 4          & 4          & 1          & 0          & 0          & 31.97268   & 5.029951   & 11.757744  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.041997 &  416.0241  & active    \\\\\n",
       "\t 12         &  86        & 4          & 4          & 1          & 0          & 0          & 31.97268   & 5.029951   & 11.757744  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.041997 &  416.0241  & active    \\\\\n",
       "\t 24         &  91        & 5          & 5          & 1          & 1          & 0          & 31.97207   & 4.044668   & 11.793362  & ...        & 4          & 0          & 0          & 0          & 0          & 0          & 0          &  -8.059900 &  621.2881  & active    \\\\\n",
       "\t 18         &  91        & 5          & 7          & 1          & 1          & 0          & 31.97207   & 4.044670   & 11.794129  & ...        & 3          & 0          & 0          & 0          & 0          & 1          & 0          & -15.227033 &  734.8899  & inactive  \\\\\n",
       "\t 18         &  91        & 5          & 7          & 1          & 1          & 0          & 31.97207   & 4.044670   & 11.794129  & ...        & 3          & 0          & 0          & 0          & 0          & 1          & 0          & -15.227033 &  734.8899  & inactive  \\\\\n",
       "\t 24         &  91        & 5          & 5          & 1          & 1          & 0          & 31.97207   & 4.044668   & 11.793362  & ...        & 4          & 0          & 0          & 0          & 0          & 0          & 0          &  -8.059900 &  621.2881  & active    \\\\\n",
       "\t 18         &  85        & 5          & 5          & 1          & 1          & 0          & 31.97207   & 4.044666   & 11.793109  & ...        & 3          & 0          & 0          & 0          & 0          & 0          & 0          & -14.531358 &  546.5707  & active    \\\\\n",
       "\t ... & ... & ... & ... & ... & ... & ... & ... & ... & ... &     & ... & ... & ... & ... & ... & ... & ... & ... & ... & ...\\\\\n",
       "\t 12           &  50          & 5            &  3           & 0            & 4            & 0            & 19.00205     & 2.939589     & 11.454208    & ...          & 3            & 0            & 0            & 0            & 0            & 2            & 2            &   -3.465152  & 6.683248e+02 & active      \\\\\n",
       "\t 18           &  79          & 4            &  5           & 1            & 0            & 0            & 31.97207     & 5.648725     & 11.794637    & ...          & 3            & 0            & 0            & 0            & 0            & 0            & 0            &  -29.154748  & 6.520138e+02 & active      \\\\\n",
       "\t 10           &  48          & 3            &  0           & 0            & 0            & 1            & 34.96938     & 5.541127     & 10.281741    & ...          & 2            & 1            & 0            & 1            & 0            & 1            & 1            &   -3.094108  & 1.954211e+02 & inactive    \\\\\n",
       "\t 16           &  60          & 4            &  1           & 0            & 0            & 1            & 34.96885     & 6.130641     & 10.656506    & ...          & 3            & 1            & 0            & 1            & 0            & 3            & 1            &   -9.248781  & 4.511034e+02 & inactive    \\\\\n",
       "\t 12           &  44          & 1            &  1           & 0            & 0            & 0            & 15.99492     & 6.665938     &  9.848635    & ...          & 3            & 0            & 0            & 0            & 0            & 1            & 1            &   -4.137462  & 1.842386e+02 & inactive    \\\\\n",
       "\t  6           & 127          & 8            & 14           & 0            & 0            & 0            & 16.00812     & 3.817541     & 10.806786    & ...          & 1            & 0            & 0            & 0            & 0            & 0            & 0            &  -19.331455  & 9.202038e+02 & active      \\\\\n",
       "\t 24           &  48          & 5            &  2           & 0            & 2            & 0            & 18.99941     & 4.119366     & 12.774595    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            & -114.474055  & 1.000000e+07 & active      \\\\\n",
       "\t 18           &  39          & 4            &  2           & 0            & 1            & 1            & 34.96938     & 4.138935     & 12.631203    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.896620  & 2.668486e+02 & active      \\\\\n",
       "\t 18           &  39          & 4            &  2           & 0            & 1            & 1            & 34.96938     & 4.222310     & 12.641625    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.896620  & 2.668486e+02 & active      \\\\\n",
       "\t 18           &  44          & 4            &  2           & 0            & 0            & 1            & 34.96938     & 5.125069     & 12.673401    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.513799  & 3.546022e+02 & active      \\\\\n",
       "\t 18           &  43          & 5            &  3           & 0            & 0            & 2            & 34.97016     & 5.262839     & 12.581092    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.209592  & 3.246260e+02 & active      \\\\\n",
       "\t 18           &  56          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.125397     & 12.842746    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -6.752213  & 7.384175e+02 & active      \\\\\n",
       "\t 18           &  56          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.125373     & 12.830449    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -6.752213  & 7.384175e+02 & active      \\\\\n",
       "\t 24           &  53          & 5            &  2           & 0            & 1            & 0            & 18.99841     & 4.119742     & 12.816793    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -7.820949  & 5.656604e+02 & active      \\\\\n",
       "\t 18           &  60          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.732930     & 12.846903    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -5.054996  & 4.711580e+02 & active      \\\\\n",
       "\t 18           &  57          & 4            &  4           & 0            & 0            & 0            & 15.99795     & 3.952197     & 12.843665    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -5.512720  & 5.396478e+02 & active      \\\\\n",
       "\t 18           &  64          & 4            &  4           & 0            & 0            & 0            & 15.99795     & 5.234212     & 12.850008    & ...          & 5            & 3            & 0            & 2            & 1            & 6            & 4            &   -4.839005  & 9.629266e+02 & active      \\\\\n",
       "\t 18           &  47          & 5            &  4           & 0            & 0            & 1            & 34.96938     & 4.868858     & 12.473999    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.441780  & 3.471782e+02 & active      \\\\\n",
       "\t 18           &  46          & 5            &  3           & 0            & 0            & 1            & 34.96938     & 5.261475     & 12.493780    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.209592  & 3.246260e+02 & active      \\\\\n",
       "\t 18           &  50          & 5            &  3           & 0            & 0            & 1            & 34.96938     & 5.263552     & 12.626780    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.622033  & 4.849962e+02 & active      \\\\\n",
       "\t 18           &  57          & 5            &  4           & 0            & 0            & 1            & 34.96938     & 5.265130     & 12.727844    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -4.999236  & 4.704072e+02 & active      \\\\\n",
       "\t 18           &  55          & 5            &  4           & 0            & 0            & 1            & 34.96938     & 5.265291     & 12.738141    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -4.999236  & 4.704072e+02 & active      \\\\\n",
       "\t 24           &  48          & 5            &  2           & 0            & 2            & 0            & 18.99941     & 4.119366     & 12.774595    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            & -114.474055  & 1.000000e+07 & active      \\\\\n",
       "\t 18           &  39          & 4            &  2           & 0            & 1            & 1            & 34.96938     & 4.138935     & 12.631203    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.896620  & 2.668486e+02 & active      \\\\\n",
       "\t 18           &  44          & 4            &  2           & 0            & 0            & 1            & 34.96938     & 5.125069     & 12.673401    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.513799  & 3.546022e+02 & active      \\\\\n",
       "\t 18           &  43          & 5            &  3           & 0            & 0            & 2            & 34.97016     & 5.262839     & 12.581092    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.209592  & 3.246260e+02 & active      \\\\\n",
       "\t 18           &  56          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.125397     & 12.842746    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -6.752213  & 7.384175e+02 & active      \\\\\n",
       "\t 18           &  56          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.125373     & 12.830449    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -6.752213  & 7.384175e+02 & active      \\\\\n",
       "\t 24           &  53          & 5            &  2           & 0            & 1            & 0            & 18.99841     & 4.119742     & 12.816793    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -7.820949  & 5.656604e+02 & active      \\\\\n",
       "\t 18           &  60          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.732930     & 12.846903    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -5.054996  & 4.711580e+02 & active      \\\\\n",
       "\\end{tabular}\n"
      ],
      "text/markdown": [
       "\n",
       "| naAromAtom | nAtom | nN | nO | nS | nF | nCl | BCUTw.1h | BCUTp.1l | BCUTp.1h | ... | n6Ring | nFRing | nF9Ring | nF10Ring | nFG12Ring | nHeteroRing | n6HeteroRing | VE3_D | VR1_D | class_label |\n",
       "|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|\n",
       "| 18         |  67        | 1          | 1          | 0          | 0          | 0          | 15.99492   | 6.656434   |  9.900787  | ...        | 5          | 1          | 0          | 1          | 0          | 1          | 1          | -17.743103 |  432.6675  | active     |\n",
       "| 24         |  95        | 3          | 9          | 0          | 2          | 0          | 18.99942   | 4.235250   | 10.961280  | ...        | 4          | 0          | 0          | 0          | 0          | 0          | 0          | -11.027942 |  676.2296  | active     |\n",
       "| 18         | 101        | 3          | 9          | 0          | 2          | 0          | 18.99942   | 4.235268   | 10.961845  | ...        | 4          | 0          | 0          | 0          | 0          | 0          | 0          | -11.027942 |  676.2296  | active     |\n",
       "| 18         | 101        | 3          | 9          | 0          | 2          | 0          | 18.99942   | 4.235268   | 10.961845  | ...        | 4          | 0          | 0          | 0          | 0          | 0          | 0          | -11.027942 |  676.2296  | inactive   |\n",
       "| 10         |  96        | 3          | 9          | 0          | 0          | 0          | 16.00301   | 4.686416   | 10.635948  | ...        | 3          | 1          | 0          | 1          | 0          | 0          | 0          | -22.814477 |  664.5215  | inactive   |\n",
       "| 12         |  34        | 0          | 7          | 0          | 0          | 0          | 16.00166   | 4.920514   | 10.020703  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -4.615264 |  244.0890  | inactive   |\n",
       "| 12         |  34        | 0          | 7          | 0          | 0          | 0          | 16.00166   | 4.920514   | 10.020703  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -4.615264 |  244.0890  | inactive   |\n",
       "| 12         |  35        | 0          | 6          | 0          | 0          | 0          | 15.99994   | 4.917999   |  9.940203  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -5.190865 |  244.6898  | inactive   |\n",
       "| 12         |  35        | 0          | 6          | 0          | 0          | 0          | 15.99994   | 4.917999   |  9.940203  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -5.190865 |  244.6898  | inactive   |\n",
       "| 12         |  89        | 3          | 6          | 0          | 2          | 0          | 18.99942   | 3.728303   | 11.114282  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.923275 | 1092.2419  | active     |\n",
       "| 12         |  68        | 5          | 3          | 0          | 6          | 0          | 19.00384   | 3.649764   | 10.648702  | ...        | 3          | 0          | 0          | 0          | 0          | 1          | 1          |  -6.252305 | 1063.5234  | active     |\n",
       "| 11         |  35        | 4          | 2          | 2          | 0          | 0          | 31.97307   | 4.598134   | 10.829445  | ...        | 1          | 0          | 0          | 0          | 0          | 1          | 0          |  -5.153389 |  439.2218  | active     |\n",
       "| 12         |  56        | 4          | 3          | 0          | 0          | 1          | 34.96885   | 4.742800   | 10.599180  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -9.140419 |  331.6382  | active     |\n",
       "|  6         | 109        | 6          | 7          | 0          | 0          | 0          | 16.00100   | 4.883969   | 11.193325  | ...        | 1          | 0          | 0          | 0          | 0          | 2          | 1          |  -7.792675 |  714.5539  | active     |\n",
       "|  6         | 106        | 6          | 7          | 0          | 0          | 0          | 16.00100   | 4.844674   | 11.114721  | ...        | 1          | 0          | 0          | 0          | 0          | 2          | 1          |  -8.399319 |  684.4409  | active     |\n",
       "| 12         |  70        | 3          | 5          | 1          | 0          | 0          | 31.97207   | 5.495148   | 11.775436  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.129935 |  439.2667  | active     |\n",
       "| 12         |  70        | 3          | 4          | 1          | 0          | 0          | 31.97268   | 5.766209   | 11.770358  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -9.420811 |  840.4096  | active     |\n",
       "| 12         |  74        | 3          | 5          | 1          | 0          | 0          | 31.97207   | 5.761105   | 11.808688  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.308109 |  520.6521  | active     |\n",
       "| 12         |  70        | 3          | 4          | 1          | 0          | 0          | 31.97268   | 5.766209   | 11.770358  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -9.420811 |  840.4096  | active     |\n",
       "| 12         |  66        | 4          | 5          | 1          | 0          | 0          | 31.97207   | 5.097029   | 11.725669  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.482207 |  356.8786  | active     |\n",
       "| 12         |  72        | 3          | 4          | 1          | 0          | 0          | 31.97268   | 5.755662   | 11.749264  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -9.420811 |  840.4096  | active     |\n",
       "| 12         |  77        | 3          | 5          | 1          | 0          | 0          | 31.97207   | 5.791026   | 11.820025  | ...        | 3          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.877487 |  407.3345  | active     |\n",
       "| 18         |  71        | 3          | 5          | 1          | 0          | 0          | 31.97207   | 5.788750   | 11.815513  | ...        | 3          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.877487 |  407.3345  | active     |\n",
       "| 12         |  86        | 4          | 4          | 1          | 0          | 0          | 31.97268   | 5.029951   | 11.757744  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.041997 |  416.0241  | active     |\n",
       "| 12         |  86        | 4          | 4          | 1          | 0          | 0          | 31.97268   | 5.029951   | 11.757744  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.041997 |  416.0241  | active     |\n",
       "| 24         |  91        | 5          | 5          | 1          | 1          | 0          | 31.97207   | 4.044668   | 11.793362  | ...        | 4          | 0          | 0          | 0          | 0          | 0          | 0          |  -8.059900 |  621.2881  | active     |\n",
       "| 18         |  91        | 5          | 7          | 1          | 1          | 0          | 31.97207   | 4.044670   | 11.794129  | ...        | 3          | 0          | 0          | 0          | 0          | 1          | 0          | -15.227033 |  734.8899  | inactive   |\n",
       "| 18         |  91        | 5          | 7          | 1          | 1          | 0          | 31.97207   | 4.044670   | 11.794129  | ...        | 3          | 0          | 0          | 0          | 0          | 1          | 0          | -15.227033 |  734.8899  | inactive   |\n",
       "| 24         |  91        | 5          | 5          | 1          | 1          | 0          | 31.97207   | 4.044668   | 11.793362  | ...        | 4          | 0          | 0          | 0          | 0          | 0          | 0          |  -8.059900 |  621.2881  | active     |\n",
       "| 18         |  85        | 5          | 5          | 1          | 1          | 0          | 31.97207   | 4.044666   | 11.793109  | ...        | 3          | 0          | 0          | 0          | 0          | 0          | 0          | -14.531358 |  546.5707  | active     |\n",
       "| ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |     | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |\n",
       "| 12           |  50          | 5            |  3           | 0            | 4            | 0            | 19.00205     | 2.939589     | 11.454208    | ...          | 3            | 0            | 0            | 0            | 0            | 2            | 2            |   -3.465152  | 6.683248e+02 | active       |\n",
       "| 18           |  79          | 4            |  5           | 1            | 0            | 0            | 31.97207     | 5.648725     | 11.794637    | ...          | 3            | 0            | 0            | 0            | 0            | 0            | 0            |  -29.154748  | 6.520138e+02 | active       |\n",
       "| 10           |  48          | 3            |  0           | 0            | 0            | 1            | 34.96938     | 5.541127     | 10.281741    | ...          | 2            | 1            | 0            | 1            | 0            | 1            | 1            |   -3.094108  | 1.954211e+02 | inactive     |\n",
       "| 16           |  60          | 4            |  1           | 0            | 0            | 1            | 34.96885     | 6.130641     | 10.656506    | ...          | 3            | 1            | 0            | 1            | 0            | 3            | 1            |   -9.248781  | 4.511034e+02 | inactive     |\n",
       "| 12           |  44          | 1            |  1           | 0            | 0            | 0            | 15.99492     | 6.665938     |  9.848635    | ...          | 3            | 0            | 0            | 0            | 0            | 1            | 1            |   -4.137462  | 1.842386e+02 | inactive     |\n",
       "|  6           | 127          | 8            | 14           | 0            | 0            | 0            | 16.00812     | 3.817541     | 10.806786    | ...          | 1            | 0            | 0            | 0            | 0            | 0            | 0            |  -19.331455  | 9.202038e+02 | active       |\n",
       "| 24           |  48          | 5            |  2           | 0            | 2            | 0            | 18.99941     | 4.119366     | 12.774595    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            | -114.474055  | 1.000000e+07 | active       |\n",
       "| 18           |  39          | 4            |  2           | 0            | 1            | 1            | 34.96938     | 4.138935     | 12.631203    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.896620  | 2.668486e+02 | active       |\n",
       "| 18           |  39          | 4            |  2           | 0            | 1            | 1            | 34.96938     | 4.222310     | 12.641625    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.896620  | 2.668486e+02 | active       |\n",
       "| 18           |  44          | 4            |  2           | 0            | 0            | 1            | 34.96938     | 5.125069     | 12.673401    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.513799  | 3.546022e+02 | active       |\n",
       "| 18           |  43          | 5            |  3           | 0            | 0            | 2            | 34.97016     | 5.262839     | 12.581092    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.209592  | 3.246260e+02 | active       |\n",
       "| 18           |  56          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.125397     | 12.842746    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -6.752213  | 7.384175e+02 | active       |\n",
       "| 18           |  56          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.125373     | 12.830449    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -6.752213  | 7.384175e+02 | active       |\n",
       "| 24           |  53          | 5            |  2           | 0            | 1            | 0            | 18.99841     | 4.119742     | 12.816793    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -7.820949  | 5.656604e+02 | active       |\n",
       "| 18           |  60          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.732930     | 12.846903    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -5.054996  | 4.711580e+02 | active       |\n",
       "| 18           |  57          | 4            |  4           | 0            | 0            | 0            | 15.99795     | 3.952197     | 12.843665    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -5.512720  | 5.396478e+02 | active       |\n",
       "| 18           |  64          | 4            |  4           | 0            | 0            | 0            | 15.99795     | 5.234212     | 12.850008    | ...          | 5            | 3            | 0            | 2            | 1            | 6            | 4            |   -4.839005  | 9.629266e+02 | active       |\n",
       "| 18           |  47          | 5            |  4           | 0            | 0            | 1            | 34.96938     | 4.868858     | 12.473999    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.441780  | 3.471782e+02 | active       |\n",
       "| 18           |  46          | 5            |  3           | 0            | 0            | 1            | 34.96938     | 5.261475     | 12.493780    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.209592  | 3.246260e+02 | active       |\n",
       "| 18           |  50          | 5            |  3           | 0            | 0            | 1            | 34.96938     | 5.263552     | 12.626780    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.622033  | 4.849962e+02 | active       |\n",
       "| 18           |  57          | 5            |  4           | 0            | 0            | 1            | 34.96938     | 5.265130     | 12.727844    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -4.999236  | 4.704072e+02 | active       |\n",
       "| 18           |  55          | 5            |  4           | 0            | 0            | 1            | 34.96938     | 5.265291     | 12.738141    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -4.999236  | 4.704072e+02 | active       |\n",
       "| 24           |  48          | 5            |  2           | 0            | 2            | 0            | 18.99941     | 4.119366     | 12.774595    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            | -114.474055  | 1.000000e+07 | active       |\n",
       "| 18           |  39          | 4            |  2           | 0            | 1            | 1            | 34.96938     | 4.138935     | 12.631203    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.896620  | 2.668486e+02 | active       |\n",
       "| 18           |  44          | 4            |  2           | 0            | 0            | 1            | 34.96938     | 5.125069     | 12.673401    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.513799  | 3.546022e+02 | active       |\n",
       "| 18           |  43          | 5            |  3           | 0            | 0            | 2            | 34.97016     | 5.262839     | 12.581092    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.209592  | 3.246260e+02 | active       |\n",
       "| 18           |  56          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.125397     | 12.842746    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -6.752213  | 7.384175e+02 | active       |\n",
       "| 18           |  56          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.125373     | 12.830449    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -6.752213  | 7.384175e+02 | active       |\n",
       "| 24           |  53          | 5            |  2           | 0            | 1            | 0            | 18.99841     | 4.119742     | 12.816793    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -7.820949  | 5.656604e+02 | active       |\n",
       "| 18           |  60          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.732930     | 12.846903    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -5.054996  | 4.711580e+02 | active       |\n",
       "\n"
      ],
      "text/plain": [
       "     naAromAtom nAtom nN  nO  nS  nF  nCl BCUTw.1h BCUTp.1l BCUTp.1h  ...\n",
       "1    18          67   1   1   0   0   0   15.99492 6.656434  9.900787 ...\n",
       "2    24          95   3   9   0   2   0   18.99942 4.235250 10.961280 ...\n",
       "3    18         101   3   9   0   2   0   18.99942 4.235268 10.961845 ...\n",
       "4    18         101   3   9   0   2   0   18.99942 4.235268 10.961845 ...\n",
       "5    10          96   3   9   0   0   0   16.00301 4.686416 10.635948 ...\n",
       "6    12          34   0   7   0   0   0   16.00166 4.920514 10.020703 ...\n",
       "7    12          34   0   7   0   0   0   16.00166 4.920514 10.020703 ...\n",
       "8    12          35   0   6   0   0   0   15.99994 4.917999  9.940203 ...\n",
       "9    12          35   0   6   0   0   0   15.99994 4.917999  9.940203 ...\n",
       "10   12          89   3   6   0   2   0   18.99942 3.728303 11.114282 ...\n",
       "11   12          68   5   3   0   6   0   19.00384 3.649764 10.648702 ...\n",
       "12   11          35   4   2   2   0   0   31.97307 4.598134 10.829445 ...\n",
       "13   12          56   4   3   0   0   1   34.96885 4.742800 10.599180 ...\n",
       "14    6         109   6   7   0   0   0   16.00100 4.883969 11.193325 ...\n",
       "15    6         106   6   7   0   0   0   16.00100 4.844674 11.114721 ...\n",
       "16   12          70   3   5   1   0   0   31.97207 5.495148 11.775436 ...\n",
       "17   12          70   3   4   1   0   0   31.97268 5.766209 11.770358 ...\n",
       "18   12          74   3   5   1   0   0   31.97207 5.761105 11.808688 ...\n",
       "19   12          70   3   4   1   0   0   31.97268 5.766209 11.770358 ...\n",
       "20   12          66   4   5   1   0   0   31.97207 5.097029 11.725669 ...\n",
       "21   12          72   3   4   1   0   0   31.97268 5.755662 11.749264 ...\n",
       "22   12          77   3   5   1   0   0   31.97207 5.791026 11.820025 ...\n",
       "23   18          71   3   5   1   0   0   31.97207 5.788750 11.815513 ...\n",
       "24   12          86   4   4   1   0   0   31.97268 5.029951 11.757744 ...\n",
       "25   12          86   4   4   1   0   0   31.97268 5.029951 11.757744 ...\n",
       "26   24          91   5   5   1   1   0   31.97207 4.044668 11.793362 ...\n",
       "27   18          91   5   7   1   1   0   31.97207 4.044670 11.794129 ...\n",
       "28   18          91   5   7   1   1   0   31.97207 4.044670 11.794129 ...\n",
       "29   24          91   5   5   1   1   0   31.97207 4.044668 11.793362 ...\n",
       "30   18          85   5   5   1   1   0   31.97207 4.044666 11.793109 ...\n",
       "...  ...        ...   ... ... ... ... ... ...      ...      ...          \n",
       "6512 12          50   5    3  0   4   0   19.00205 2.939589 11.454208 ...\n",
       "6513 18          79   4    5  1   0   0   31.97207 5.648725 11.794637 ...\n",
       "6514 10          48   3    0  0   0   1   34.96938 5.541127 10.281741 ...\n",
       "6515 16          60   4    1  0   0   1   34.96885 6.130641 10.656506 ...\n",
       "6516 12          44   1    1  0   0   0   15.99492 6.665938  9.848635 ...\n",
       "6517  6         127   8   14  0   0   0   16.00812 3.817541 10.806786 ...\n",
       "6518 24          48   5    2  0   2   0   18.99941 4.119366 12.774595 ...\n",
       "6519 18          39   4    2  0   1   1   34.96938 4.138935 12.631203 ...\n",
       "6520 18          39   4    2  0   1   1   34.96938 4.222310 12.641625 ...\n",
       "6521 18          44   4    2  0   0   1   34.96938 5.125069 12.673401 ...\n",
       "6522 18          43   5    3  0   0   2   34.97016 5.262839 12.581092 ...\n",
       "6523 18          56   4    3  0   0   0   15.99694 5.125397 12.842746 ...\n",
       "6524 18          56   4    3  0   0   0   15.99694 5.125373 12.830449 ...\n",
       "6525 24          53   5    2  0   1   0   18.99841 4.119742 12.816793 ...\n",
       "6526 18          60   4    3  0   0   0   15.99694 5.732930 12.846903 ...\n",
       "6527 18          57   4    4  0   0   0   15.99795 3.952197 12.843665 ...\n",
       "6528 18          64   4    4  0   0   0   15.99795 5.234212 12.850008 ...\n",
       "6529 18          47   5    4  0   0   1   34.96938 4.868858 12.473999 ...\n",
       "6530 18          46   5    3  0   0   1   34.96938 5.261475 12.493780 ...\n",
       "6531 18          50   5    3  0   0   1   34.96938 5.263552 12.626780 ...\n",
       "6532 18          57   5    4  0   0   1   34.96938 5.265130 12.727844 ...\n",
       "6533 18          55   5    4  0   0   1   34.96938 5.265291 12.738141 ...\n",
       "6534 24          48   5    2  0   2   0   18.99941 4.119366 12.774595 ...\n",
       "6535 18          39   4    2  0   1   1   34.96938 4.138935 12.631203 ...\n",
       "6536 18          44   4    2  0   0   1   34.96938 5.125069 12.673401 ...\n",
       "6537 18          43   5    3  0   0   2   34.97016 5.262839 12.581092 ...\n",
       "6538 18          56   4    3  0   0   0   15.99694 5.125397 12.842746 ...\n",
       "6539 18          56   4    3  0   0   0   15.99694 5.125373 12.830449 ...\n",
       "6540 24          53   5    2  0   1   0   18.99841 4.119742 12.816793 ...\n",
       "6541 18          60   4    3  0   0   0   15.99694 5.732930 12.846903 ...\n",
       "     n6Ring nFRing nF9Ring nF10Ring nFG12Ring nHeteroRing n6HeteroRing\n",
       "1    5      1      0       1        0         1           1           \n",
       "2    4      0      0       0        0         0           0           \n",
       "3    4      0      0       0        0         0           0           \n",
       "4    4      0      0       0        0         0           0           \n",
       "5    3      1      0       1        0         0           0           \n",
       "6    3      1      0       1        0         1           1           \n",
       "7    3      1      0       1        0         1           1           \n",
       "8    3      1      0       1        0         1           1           \n",
       "9    3      1      0       1        0         1           1           \n",
       "10   2      0      0       0        0         0           0           \n",
       "11   3      0      0       0        0         1           1           \n",
       "12   1      0      0       0        0         1           0           \n",
       "13   2      0      0       0        0         0           0           \n",
       "14   1      0      0       0        0         2           1           \n",
       "15   1      0      0       0        0         2           1           \n",
       "16   2      0      0       0        0         0           0           \n",
       "17   2      0      0       0        0         0           0           \n",
       "18   2      0      0       0        0         0           0           \n",
       "19   2      0      0       0        0         0           0           \n",
       "20   2      0      0       0        0         0           0           \n",
       "21   2      0      0       0        0         0           0           \n",
       "22   3      0      0       0        0         0           0           \n",
       "23   3      0      0       0        0         0           0           \n",
       "24   2      0      0       0        0         0           0           \n",
       "25   2      0      0       0        0         0           0           \n",
       "26   4      0      0       0        0         0           0           \n",
       "27   3      0      0       0        0         1           0           \n",
       "28   3      0      0       0        0         1           0           \n",
       "29   4      0      0       0        0         0           0           \n",
       "30   3      0      0       0        0         0           0           \n",
       "...  ...    ...    ...     ...      ...       ...         ...         \n",
       "6512 3      0      0       0        0         2           2           \n",
       "6513 3      0      0       0        0         0           0           \n",
       "6514 2      1      0       1        0         1           1           \n",
       "6515 3      1      0       1        0         3           1           \n",
       "6516 3      0      0       0        0         1           1           \n",
       "6517 1      0      0       0        0         0           0           \n",
       "6518 5      3      0       2        1         5           4           \n",
       "6519 4      3      0       2        1         4           3           \n",
       "6520 4      3      0       2        1         4           3           \n",
       "6521 4      3      0       2        1         4           3           \n",
       "6522 4      3      0       2        1         4           3           \n",
       "6523 5      3      0       2        1         5           4           \n",
       "6524 5      3      0       2        1         5           4           \n",
       "6525 5      3      0       2        1         5           4           \n",
       "6526 5      3      0       2        1         5           4           \n",
       "6527 5      3      0       2        1         5           4           \n",
       "6528 5      3      0       2        1         6           4           \n",
       "6529 4      3      0       2        1         4           3           \n",
       "6530 4      3      0       2        1         4           3           \n",
       "6531 4      3      0       2        1         4           3           \n",
       "6532 5      3      0       2        1         5           4           \n",
       "6533 5      3      0       2        1         5           4           \n",
       "6534 5      3      0       2        1         5           4           \n",
       "6535 4      3      0       2        1         4           3           \n",
       "6536 4      3      0       2        1         4           3           \n",
       "6537 4      3      0       2        1         4           3           \n",
       "6538 5      3      0       2        1         5           4           \n",
       "6539 5      3      0       2        1         5           4           \n",
       "6540 5      3      0       2        1         5           4           \n",
       "6541 5      3      0       2        1         5           4           \n",
       "     VE3_D       VR1_D        class_label\n",
       "1    -17.743103   432.6675    active     \n",
       "2    -11.027942   676.2296    active     \n",
       "3    -11.027942   676.2296    active     \n",
       "4    -11.027942   676.2296    inactive   \n",
       "5    -22.814477   664.5215    inactive   \n",
       "6     -4.615264   244.0890    inactive   \n",
       "7     -4.615264   244.0890    inactive   \n",
       "8     -5.190865   244.6898    inactive   \n",
       "9     -5.190865   244.6898    inactive   \n",
       "10    -7.923275  1092.2419    active     \n",
       "11    -6.252305  1063.5234    active     \n",
       "12    -5.153389   439.2218    active     \n",
       "13    -9.140419   331.6382    active     \n",
       "14    -7.792675   714.5539    active     \n",
       "15    -8.399319   684.4409    active     \n",
       "16    -7.129935   439.2667    active     \n",
       "17    -9.420811   840.4096    active     \n",
       "18    -7.308109   520.6521    active     \n",
       "19    -9.420811   840.4096    active     \n",
       "20    -7.482207   356.8786    active     \n",
       "21    -9.420811   840.4096    active     \n",
       "22    -7.877487   407.3345    active     \n",
       "23    -7.877487   407.3345    active     \n",
       "24    -7.041997   416.0241    active     \n",
       "25    -7.041997   416.0241    active     \n",
       "26    -8.059900   621.2881    active     \n",
       "27   -15.227033   734.8899    inactive   \n",
       "28   -15.227033   734.8899    inactive   \n",
       "29    -8.059900   621.2881    active     \n",
       "30   -14.531358   546.5707    active     \n",
       "...  ...         ...          ...        \n",
       "6512   -3.465152 6.683248e+02 active     \n",
       "6513  -29.154748 6.520138e+02 active     \n",
       "6514   -3.094108 1.954211e+02 inactive   \n",
       "6515   -9.248781 4.511034e+02 inactive   \n",
       "6516   -4.137462 1.842386e+02 inactive   \n",
       "6517  -19.331455 9.202038e+02 active     \n",
       "6518 -114.474055 1.000000e+07 active     \n",
       "6519   -3.896620 2.668486e+02 active     \n",
       "6520   -3.896620 2.668486e+02 active     \n",
       "6521   -3.513799 3.546022e+02 active     \n",
       "6522   -3.209592 3.246260e+02 active     \n",
       "6523   -6.752213 7.384175e+02 active     \n",
       "6524   -6.752213 7.384175e+02 active     \n",
       "6525   -7.820949 5.656604e+02 active     \n",
       "6526   -5.054996 4.711580e+02 active     \n",
       "6527   -5.512720 5.396478e+02 active     \n",
       "6528   -4.839005 9.629266e+02 active     \n",
       "6529   -3.441780 3.471782e+02 active     \n",
       "6530   -3.209592 3.246260e+02 active     \n",
       "6531   -3.622033 4.849962e+02 active     \n",
       "6532   -4.999236 4.704072e+02 active     \n",
       "6533   -4.999236 4.704072e+02 active     \n",
       "6534 -114.474055 1.000000e+07 active     \n",
       "6535   -3.896620 2.668486e+02 active     \n",
       "6536   -3.513799 3.546022e+02 active     \n",
       "6537   -3.209592 3.246260e+02 active     \n",
       "6538   -6.752213 7.384175e+02 active     \n",
       "6539   -6.752213 7.384175e+02 active     \n",
       "6540   -7.820949 5.656604e+02 active     \n",
       "6541   -5.054996 4.711580e+02 active     "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "mydata"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "together-insertion",
   "metadata": {},
   "outputs": [],
   "source": [
    "mydata_1 <-read.table('regression_stepwise_ready.csv', header=TRUE, sep=',')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "welcome-intellectual",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<table>\n",
       "<thead><tr><th scope=col>naAromAtom</th><th scope=col>nAtom</th><th scope=col>nN</th><th scope=col>nO</th><th scope=col>nS</th><th scope=col>nF</th><th scope=col>nCl</th><th scope=col>BCUTw.1h</th><th scope=col>BCUTp.1l</th><th scope=col>BCUTp.1h</th><th scope=col>...</th><th scope=col>n6Ring</th><th scope=col>nFRing</th><th scope=col>nF9Ring</th><th scope=col>nF10Ring</th><th scope=col>nFG12Ring</th><th scope=col>nHeteroRing</th><th scope=col>n6HeteroRing</th><th scope=col>VE3_D</th><th scope=col>VR1_D</th><th scope=col>pIC50</th></tr></thead>\n",
       "<tbody>\n",
       "\t<tr><td>18        </td><td> 67       </td><td>1         </td><td> 1        </td><td>0         </td><td>0         </td><td>0         </td><td>15.99492  </td><td>6.656434  </td><td> 9.900787 </td><td>...       </td><td>5         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td>-17.743103</td><td> 432.6675 </td><td>6.455932  </td></tr>\n",
       "\t<tr><td>24        </td><td> 95       </td><td>3         </td><td> 9        </td><td>0         </td><td>2         </td><td>0         </td><td>18.99942  </td><td>4.235250  </td><td>10.961280 </td><td>...       </td><td>4         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>-11.027942</td><td> 676.2296 </td><td>6.920819  </td></tr>\n",
       "\t<tr><td>12        </td><td> 89       </td><td>5         </td><td> 5        </td><td>0         </td><td>1         </td><td>0         </td><td>18.99841  </td><td>4.603146  </td><td>10.979270 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>1         </td><td>1         </td><td> -9.084889</td><td> 509.7220 </td><td>5.946922  </td></tr>\n",
       "\t<tr><td>12        </td><td> 89       </td><td>5         </td><td> 5        </td><td>0         </td><td>0         </td><td>0         </td><td>15.99897  </td><td>4.878313  </td><td>10.980692 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>1         </td><td>1         </td><td> -9.316617</td><td> 463.9137 </td><td>5.759451  </td></tr>\n",
       "\t<tr><td>18        </td><td>101       </td><td>3         </td><td> 9        </td><td>0         </td><td>2         </td><td>0         </td><td>18.99942  </td><td>4.235268  </td><td>10.961845 </td><td>...       </td><td>4         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>-11.027942</td><td> 676.2296 </td><td>6.920819  </td></tr>\n",
       "\t<tr><td>18        </td><td>101       </td><td>3         </td><td> 9        </td><td>0         </td><td>2         </td><td>0         </td><td>18.99942  </td><td>4.235268  </td><td>10.961845 </td><td>...       </td><td>4         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>-11.027942</td><td> 676.2296 </td><td>5.000000  </td></tr>\n",
       "\t<tr><td>10        </td><td> 96       </td><td>3         </td><td> 9        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00301  </td><td>4.686416  </td><td>10.635948 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>0         </td><td>0         </td><td>-22.814477</td><td> 664.5215 </td><td>3.853872  </td></tr>\n",
       "\t<tr><td>12        </td><td> 34       </td><td>0         </td><td> 7        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00166  </td><td>4.920514  </td><td>10.020703 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -4.615264</td><td> 244.0890 </td><td>4.455932  </td></tr>\n",
       "\t<tr><td>12        </td><td> 36       </td><td>0         </td><td> 7        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00094  </td><td>5.000686  </td><td> 9.999018 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -7.001087</td><td> 229.6064 </td><td>5.619789  </td></tr>\n",
       "\t<tr><td>12        </td><td> 36       </td><td>0         </td><td> 7        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00094  </td><td>5.000686  </td><td> 9.999018 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -7.001087</td><td> 229.6064 </td><td>5.602060  </td></tr>\n",
       "\t<tr><td>18        </td><td> 50       </td><td>0         </td><td>10        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00397  </td><td>4.941953  </td><td>10.707733 </td><td>...       </td><td>4         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -5.788664</td><td> 288.9839 </td><td>5.221849  </td></tr>\n",
       "\t<tr><td>12        </td><td> 34       </td><td>0         </td><td> 7        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00166  </td><td>4.920514  </td><td>10.020703 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -4.615264</td><td> 244.0890 </td><td>4.522879  </td></tr>\n",
       "\t<tr><td>12        </td><td> 35       </td><td>0         </td><td> 6        </td><td>0         </td><td>0         </td><td>0         </td><td>15.99994  </td><td>4.917999  </td><td> 9.940203 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -5.190865</td><td> 244.6898 </td><td>4.552842  </td></tr>\n",
       "\t<tr><td>18        </td><td> 50       </td><td>0         </td><td>10        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00397  </td><td>4.941953  </td><td>10.707733 </td><td>...       </td><td>4         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -5.788664</td><td> 288.9839 </td><td>5.346787  </td></tr>\n",
       "\t<tr><td>12        </td><td> 35       </td><td>0         </td><td> 6        </td><td>0         </td><td>0         </td><td>0         </td><td>15.99994  </td><td>4.917999  </td><td> 9.940203 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -5.190865</td><td> 244.6898 </td><td>4.638272  </td></tr>\n",
       "\t<tr><td>12        </td><td> 89       </td><td>3         </td><td> 6        </td><td>0         </td><td>2         </td><td>0         </td><td>18.99942  </td><td>3.728303  </td><td>11.114282 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.923275</td><td>1092.2419 </td><td>6.397940  </td></tr>\n",
       "\t<tr><td>12        </td><td> 83       </td><td>3         </td><td> 6        </td><td>0         </td><td>2         </td><td>0         </td><td>18.99942  </td><td>3.748014  </td><td>11.109235 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>-20.155381</td><td> 616.5152 </td><td>5.552842  </td></tr>\n",
       "\t<tr><td> 0        </td><td> 93       </td><td>4         </td><td> 5        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>4.406911  </td><td>11.261927 </td><td>...       </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>-12.422934</td><td> 438.2015 </td><td>5.739929  </td></tr>\n",
       "\t<tr><td>12        </td><td> 68       </td><td>5         </td><td> 3        </td><td>0         </td><td>6         </td><td>0         </td><td>19.00384  </td><td>3.649764  </td><td>10.648702 </td><td>...       </td><td>3         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>1         </td><td>1         </td><td> -6.252305</td><td>1063.5234 </td><td>7.238072  </td></tr>\n",
       "\t<tr><td>11        </td><td> 35       </td><td>4         </td><td> 2        </td><td>2         </td><td>0         </td><td>0         </td><td>31.97307  </td><td>4.598134  </td><td>10.829445 </td><td>...       </td><td>1         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>1         </td><td>0         </td><td> -5.153389</td><td> 439.2218 </td><td>7.602060  </td></tr>\n",
       "\t<tr><td>12        </td><td> 56       </td><td>4         </td><td> 3        </td><td>0         </td><td>0         </td><td>1         </td><td>34.96885  </td><td>4.742800  </td><td>10.599180 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -9.140419</td><td> 331.6382 </td><td>7.013228  </td></tr>\n",
       "\t<tr><td> 6        </td><td>109       </td><td>6         </td><td> 7        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00100  </td><td>4.883969  </td><td>11.193325 </td><td>...       </td><td>1         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>2         </td><td>1         </td><td> -7.792675</td><td> 714.5539 </td><td>7.187087  </td></tr>\n",
       "\t<tr><td> 6        </td><td>106       </td><td>6         </td><td> 7        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00100  </td><td>4.844674  </td><td>11.114721 </td><td>...       </td><td>1         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>2         </td><td>1         </td><td> -8.399319</td><td> 684.4409 </td><td>6.585027  </td></tr>\n",
       "\t<tr><td>12        </td><td> 70       </td><td>3         </td><td> 5        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>5.495148  </td><td>11.775436 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.129935</td><td> 439.2667 </td><td>6.619789  </td></tr>\n",
       "\t<tr><td>12        </td><td> 70       </td><td>3         </td><td> 4        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97268  </td><td>5.766209  </td><td>11.770358 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -9.420811</td><td> 840.4096 </td><td>6.136677  </td></tr>\n",
       "\t<tr><td>12        </td><td> 74       </td><td>3         </td><td> 5        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>5.761105  </td><td>11.808688 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.308109</td><td> 520.6521 </td><td>6.744727  </td></tr>\n",
       "\t<tr><td>12        </td><td> 70       </td><td>3         </td><td> 4        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97268  </td><td>5.766209  </td><td>11.770358 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -9.420811</td><td> 840.4096 </td><td>7.455932  </td></tr>\n",
       "\t<tr><td>12        </td><td> 66       </td><td>4         </td><td> 5        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>5.097029  </td><td>11.725669 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.482207</td><td> 356.8786 </td><td>6.008774  </td></tr>\n",
       "\t<tr><td>12        </td><td> 72       </td><td>3         </td><td> 4        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97268  </td><td>5.755662  </td><td>11.749264 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -9.420811</td><td> 840.4096 </td><td>6.376751  </td></tr>\n",
       "\t<tr><td>12        </td><td> 77       </td><td>3         </td><td> 5        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>5.791026  </td><td>11.820025 </td><td>...       </td><td>3         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.877487</td><td> 407.3345 </td><td>6.346787  </td></tr>\n",
       "\t<tr><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>   </td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td></tr>\n",
       "\t<tr><td>12          </td><td> 44         </td><td>1           </td><td> 1          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99492    </td><td>6.665938    </td><td> 9.848635   </td><td>...         </td><td>3           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>1           </td><td>1           </td><td>  -4.137462 </td><td>1.842386e+02</td><td>4.863279    </td></tr>\n",
       "\t<tr><td>12          </td><td> 55         </td><td>2           </td><td> 1          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99492    </td><td>5.958842    </td><td>10.839729   </td><td>...         </td><td>3           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>1           </td><td>1           </td><td>  -3.754187 </td><td>2.967804e+02</td><td>5.920819    </td></tr>\n",
       "\t<tr><td>12          </td><td> 59         </td><td>3           </td><td> 0          </td><td>0           </td><td>0           </td><td>0           </td><td>14.00953    </td><td>5.949098    </td><td>10.764052   </td><td>...         </td><td>3           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>1           </td><td>1           </td><td>  -3.794000 </td><td>2.844742e+02</td><td>5.443697    </td></tr>\n",
       "\t<tr><td>11          </td><td> 79         </td><td>5           </td><td> 1          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99492    </td><td>5.804611    </td><td>10.132326   </td><td>...         </td><td>3           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>3           </td><td>2           </td><td>  -6.000797 </td><td>5.110051e+02</td><td>5.187087    </td></tr>\n",
       "\t<tr><td> 6          </td><td>127         </td><td>8           </td><td>14          </td><td>0           </td><td>0           </td><td>0           </td><td>16.00812    </td><td>3.817541    </td><td>10.806786   </td><td>...         </td><td>1           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td> -19.331455 </td><td>9.202038e+02</td><td>7.229148    </td></tr>\n",
       "\t<tr><td>24          </td><td> 48         </td><td>5           </td><td> 2          </td><td>0           </td><td>2           </td><td>0           </td><td>18.99941    </td><td>4.119366    </td><td>12.774595   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>-114.474055 </td><td>1.000020e+07</td><td>9.036212    </td></tr>\n",
       "\t<tr><td>18          </td><td> 39         </td><td>4           </td><td> 2          </td><td>0           </td><td>1           </td><td>1           </td><td>34.96938    </td><td>4.138935    </td><td>12.631203   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.896620 </td><td>2.668486e+02</td><td>7.142668    </td></tr>\n",
       "\t<tr><td>18          </td><td> 39         </td><td>4           </td><td> 2          </td><td>0           </td><td>1           </td><td>1           </td><td>34.96938    </td><td>4.222310    </td><td>12.641625   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.896620 </td><td>2.668486e+02</td><td>6.494850    </td></tr>\n",
       "\t<tr><td>18          </td><td> 44         </td><td>4           </td><td> 2          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.125069    </td><td>12.673401   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.513799 </td><td>3.546022e+02</td><td>7.886057    </td></tr>\n",
       "\t<tr><td>18          </td><td> 43         </td><td>5           </td><td> 3          </td><td>0           </td><td>0           </td><td>2           </td><td>34.97016    </td><td>5.262839    </td><td>12.581092   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.209592 </td><td>3.246260e+02</td><td>7.677781    </td></tr>\n",
       "\t<tr><td>18          </td><td> 56         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.125397    </td><td>12.842746   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -6.752213 </td><td>7.384175e+02</td><td>9.508638    </td></tr>\n",
       "\t<tr><td>18          </td><td> 56         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.125373    </td><td>12.830449   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -6.752213 </td><td>7.384175e+02</td><td>9.337242    </td></tr>\n",
       "\t<tr><td>24          </td><td> 53         </td><td>5           </td><td> 2          </td><td>0           </td><td>1           </td><td>0           </td><td>18.99841    </td><td>4.119742    </td><td>12.816793   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -7.820949 </td><td>5.656604e+02</td><td>9.366532    </td></tr>\n",
       "\t<tr><td>18          </td><td> 60         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.732930    </td><td>12.846903   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -5.054996 </td><td>4.711580e+02</td><td>8.744727    </td></tr>\n",
       "\t<tr><td>18          </td><td> 57         </td><td>4           </td><td> 4          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99795    </td><td>3.952197    </td><td>12.843665   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -5.512720 </td><td>5.396478e+02</td><td>9.236572    </td></tr>\n",
       "\t<tr><td>18          </td><td> 64         </td><td>4           </td><td> 4          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99795    </td><td>5.234212    </td><td>12.850008   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>6           </td><td>4           </td><td>  -4.839005 </td><td>9.629266e+02</td><td>8.259637    </td></tr>\n",
       "\t<tr><td>18          </td><td> 47         </td><td>5           </td><td> 4          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>4.868858    </td><td>12.473999   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.441780 </td><td>3.471782e+02</td><td>8.124939    </td></tr>\n",
       "\t<tr><td>18          </td><td> 46         </td><td>5           </td><td> 3          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.261475    </td><td>12.493780   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.209592 </td><td>3.246260e+02</td><td>7.508638    </td></tr>\n",
       "\t<tr><td>18          </td><td> 50         </td><td>5           </td><td> 3          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.263552    </td><td>12.626780   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.622033 </td><td>4.849962e+02</td><td>8.443697    </td></tr>\n",
       "\t<tr><td>18          </td><td> 57         </td><td>5           </td><td> 4          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.265130    </td><td>12.727844   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -4.999236 </td><td>4.704072e+02</td><td>9.244125    </td></tr>\n",
       "\t<tr><td>18          </td><td> 55         </td><td>5           </td><td> 4          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.265291    </td><td>12.738141   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -4.999236 </td><td>4.704072e+02</td><td>9.207608    </td></tr>\n",
       "\t<tr><td>24          </td><td> 48         </td><td>5           </td><td> 2          </td><td>0           </td><td>2           </td><td>0           </td><td>18.99941    </td><td>4.119366    </td><td>12.774595   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>-114.474055 </td><td>1.000020e+07</td><td>7.677781    </td></tr>\n",
       "\t<tr><td>18          </td><td> 39         </td><td>4           </td><td> 2          </td><td>0           </td><td>1           </td><td>1           </td><td>34.96938    </td><td>4.138935    </td><td>12.631203   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.896620 </td><td>2.668486e+02</td><td>6.080922    </td></tr>\n",
       "\t<tr><td>18          </td><td> 39         </td><td>4           </td><td> 2          </td><td>0           </td><td>1           </td><td>1           </td><td>34.96938    </td><td>4.222310    </td><td>12.641625   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.896620 </td><td>2.668486e+02</td><td>5.327902    </td></tr>\n",
       "\t<tr><td>18          </td><td> 44         </td><td>4           </td><td> 2          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.125069    </td><td>12.673401   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.513799 </td><td>3.546022e+02</td><td>6.920819    </td></tr>\n",
       "\t<tr><td>18          </td><td> 43         </td><td>5           </td><td> 3          </td><td>0           </td><td>0           </td><td>2           </td><td>34.97016    </td><td>5.262839    </td><td>12.581092   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.209592 </td><td>3.246260e+02</td><td>6.721246    </td></tr>\n",
       "\t<tr><td>18          </td><td> 56         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.125397    </td><td>12.842746   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -6.752213 </td><td>7.384175e+02</td><td>8.920819    </td></tr>\n",
       "\t<tr><td>18          </td><td> 56         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.125373    </td><td>12.830449   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -6.752213 </td><td>7.384175e+02</td><td>8.657577    </td></tr>\n",
       "\t<tr><td>24          </td><td> 53         </td><td>5           </td><td> 2          </td><td>0           </td><td>1           </td><td>0           </td><td>18.99841    </td><td>4.119742    </td><td>12.816793   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -7.820949 </td><td>5.656604e+02</td><td>8.387216    </td></tr>\n",
       "\t<tr><td>18          </td><td> 60         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.732930    </td><td>12.846903   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -5.054996 </td><td>4.711580e+02</td><td>7.060481    </td></tr>\n",
       "</tbody>\n",
       "</table>\n"
      ],
      "text/latex": [
       "\\begin{tabular}{r|lllllllllllllllllllllllllllllllllllllll}\n",
       " naAromAtom & nAtom & nN & nO & nS & nF & nCl & BCUTw.1h & BCUTp.1l & BCUTp.1h & ... & n6Ring & nFRing & nF9Ring & nF10Ring & nFG12Ring & nHeteroRing & n6HeteroRing & VE3\\_D & VR1\\_D & pIC50\\\\\n",
       "\\hline\n",
       "\t 18         &  67        & 1          &  1         & 0          & 0          & 0          & 15.99492   & 6.656434   &  9.900787  & ...        & 5          & 1          & 0          & 1          & 0          & 1          & 1          & -17.743103 &  432.6675  & 6.455932  \\\\\n",
       "\t 24         &  95        & 3          &  9         & 0          & 2          & 0          & 18.99942   & 4.235250   & 10.961280  & ...        & 4          & 0          & 0          & 0          & 0          & 0          & 0          & -11.027942 &  676.2296  & 6.920819  \\\\\n",
       "\t 12         &  89        & 5          &  5         & 0          & 1          & 0          & 18.99841   & 4.603146   & 10.979270  & ...        & 2          & 0          & 0          & 0          & 0          & 1          & 1          &  -9.084889 &  509.7220  & 5.946922  \\\\\n",
       "\t 12         &  89        & 5          &  5         & 0          & 0          & 0          & 15.99897   & 4.878313   & 10.980692  & ...        & 2          & 0          & 0          & 0          & 0          & 1          & 1          &  -9.316617 &  463.9137  & 5.759451  \\\\\n",
       "\t 18         & 101        & 3          &  9         & 0          & 2          & 0          & 18.99942   & 4.235268   & 10.961845  & ...        & 4          & 0          & 0          & 0          & 0          & 0          & 0          & -11.027942 &  676.2296  & 6.920819  \\\\\n",
       "\t 18         & 101        & 3          &  9         & 0          & 2          & 0          & 18.99942   & 4.235268   & 10.961845  & ...        & 4          & 0          & 0          & 0          & 0          & 0          & 0          & -11.027942 &  676.2296  & 5.000000  \\\\\n",
       "\t 10         &  96        & 3          &  9         & 0          & 0          & 0          & 16.00301   & 4.686416   & 10.635948  & ...        & 3          & 1          & 0          & 1          & 0          & 0          & 0          & -22.814477 &  664.5215  & 3.853872  \\\\\n",
       "\t 12         &  34        & 0          &  7         & 0          & 0          & 0          & 16.00166   & 4.920514   & 10.020703  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -4.615264 &  244.0890  & 4.455932  \\\\\n",
       "\t 12         &  36        & 0          &  7         & 0          & 0          & 0          & 16.00094   & 5.000686   &  9.999018  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -7.001087 &  229.6064  & 5.619789  \\\\\n",
       "\t 12         &  36        & 0          &  7         & 0          & 0          & 0          & 16.00094   & 5.000686   &  9.999018  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -7.001087 &  229.6064  & 5.602060  \\\\\n",
       "\t 18         &  50        & 0          & 10         & 0          & 0          & 0          & 16.00397   & 4.941953   & 10.707733  & ...        & 4          & 1          & 0          & 1          & 0          & 1          & 1          &  -5.788664 &  288.9839  & 5.221849  \\\\\n",
       "\t 12         &  34        & 0          &  7         & 0          & 0          & 0          & 16.00166   & 4.920514   & 10.020703  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -4.615264 &  244.0890  & 4.522879  \\\\\n",
       "\t 12         &  35        & 0          &  6         & 0          & 0          & 0          & 15.99994   & 4.917999   &  9.940203  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -5.190865 &  244.6898  & 4.552842  \\\\\n",
       "\t 18         &  50        & 0          & 10         & 0          & 0          & 0          & 16.00397   & 4.941953   & 10.707733  & ...        & 4          & 1          & 0          & 1          & 0          & 1          & 1          &  -5.788664 &  288.9839  & 5.346787  \\\\\n",
       "\t 12         &  35        & 0          &  6         & 0          & 0          & 0          & 15.99994   & 4.917999   &  9.940203  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -5.190865 &  244.6898  & 4.638272  \\\\\n",
       "\t 12         &  89        & 3          &  6         & 0          & 2          & 0          & 18.99942   & 3.728303   & 11.114282  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.923275 & 1092.2419  & 6.397940  \\\\\n",
       "\t 12         &  83        & 3          &  6         & 0          & 2          & 0          & 18.99942   & 3.748014   & 11.109235  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          & -20.155381 &  616.5152  & 5.552842  \\\\\n",
       "\t  0         &  93        & 4          &  5         & 1          & 0          & 0          & 31.97207   & 4.406911   & 11.261927  & ...        & 0          & 0          & 0          & 0          & 0          & 0          & 0          & -12.422934 &  438.2015  & 5.739929  \\\\\n",
       "\t 12         &  68        & 5          &  3         & 0          & 6          & 0          & 19.00384   & 3.649764   & 10.648702  & ...        & 3          & 0          & 0          & 0          & 0          & 1          & 1          &  -6.252305 & 1063.5234  & 7.238072  \\\\\n",
       "\t 11         &  35        & 4          &  2         & 2          & 0          & 0          & 31.97307   & 4.598134   & 10.829445  & ...        & 1          & 0          & 0          & 0          & 0          & 1          & 0          &  -5.153389 &  439.2218  & 7.602060  \\\\\n",
       "\t 12         &  56        & 4          &  3         & 0          & 0          & 1          & 34.96885   & 4.742800   & 10.599180  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -9.140419 &  331.6382  & 7.013228  \\\\\n",
       "\t  6         & 109        & 6          &  7         & 0          & 0          & 0          & 16.00100   & 4.883969   & 11.193325  & ...        & 1          & 0          & 0          & 0          & 0          & 2          & 1          &  -7.792675 &  714.5539  & 7.187087  \\\\\n",
       "\t  6         & 106        & 6          &  7         & 0          & 0          & 0          & 16.00100   & 4.844674   & 11.114721  & ...        & 1          & 0          & 0          & 0          & 0          & 2          & 1          &  -8.399319 &  684.4409  & 6.585027  \\\\\n",
       "\t 12         &  70        & 3          &  5         & 1          & 0          & 0          & 31.97207   & 5.495148   & 11.775436  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.129935 &  439.2667  & 6.619789  \\\\\n",
       "\t 12         &  70        & 3          &  4         & 1          & 0          & 0          & 31.97268   & 5.766209   & 11.770358  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -9.420811 &  840.4096  & 6.136677  \\\\\n",
       "\t 12         &  74        & 3          &  5         & 1          & 0          & 0          & 31.97207   & 5.761105   & 11.808688  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.308109 &  520.6521  & 6.744727  \\\\\n",
       "\t 12         &  70        & 3          &  4         & 1          & 0          & 0          & 31.97268   & 5.766209   & 11.770358  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -9.420811 &  840.4096  & 7.455932  \\\\\n",
       "\t 12         &  66        & 4          &  5         & 1          & 0          & 0          & 31.97207   & 5.097029   & 11.725669  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.482207 &  356.8786  & 6.008774  \\\\\n",
       "\t 12         &  72        & 3          &  4         & 1          & 0          & 0          & 31.97268   & 5.755662   & 11.749264  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -9.420811 &  840.4096  & 6.376751  \\\\\n",
       "\t 12         &  77        & 3          &  5         & 1          & 0          & 0          & 31.97207   & 5.791026   & 11.820025  & ...        & 3          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.877487 &  407.3345  & 6.346787  \\\\\n",
       "\t ... & ... & ... & ... & ... & ... & ... & ... & ... & ... &     & ... & ... & ... & ... & ... & ... & ... & ... & ... & ...\\\\\n",
       "\t 12           &  44          & 1            &  1           & 0            & 0            & 0            & 15.99492     & 6.665938     &  9.848635    & ...          & 3            & 0            & 0            & 0            & 0            & 1            & 1            &   -4.137462  & 1.842386e+02 & 4.863279    \\\\\n",
       "\t 12           &  55          & 2            &  1           & 0            & 0            & 0            & 15.99492     & 5.958842     & 10.839729    & ...          & 3            & 0            & 0            & 0            & 0            & 1            & 1            &   -3.754187  & 2.967804e+02 & 5.920819    \\\\\n",
       "\t 12           &  59          & 3            &  0           & 0            & 0            & 0            & 14.00953     & 5.949098     & 10.764052    & ...          & 3            & 0            & 0            & 0            & 0            & 1            & 1            &   -3.794000  & 2.844742e+02 & 5.443697    \\\\\n",
       "\t 11           &  79          & 5            &  1           & 0            & 0            & 0            & 15.99492     & 5.804611     & 10.132326    & ...          & 3            & 0            & 0            & 0            & 0            & 3            & 2            &   -6.000797  & 5.110051e+02 & 5.187087    \\\\\n",
       "\t  6           & 127          & 8            & 14           & 0            & 0            & 0            & 16.00812     & 3.817541     & 10.806786    & ...          & 1            & 0            & 0            & 0            & 0            & 0            & 0            &  -19.331455  & 9.202038e+02 & 7.229148    \\\\\n",
       "\t 24           &  48          & 5            &  2           & 0            & 2            & 0            & 18.99941     & 4.119366     & 12.774595    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            & -114.474055  & 1.000020e+07 & 9.036212    \\\\\n",
       "\t 18           &  39          & 4            &  2           & 0            & 1            & 1            & 34.96938     & 4.138935     & 12.631203    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.896620  & 2.668486e+02 & 7.142668    \\\\\n",
       "\t 18           &  39          & 4            &  2           & 0            & 1            & 1            & 34.96938     & 4.222310     & 12.641625    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.896620  & 2.668486e+02 & 6.494850    \\\\\n",
       "\t 18           &  44          & 4            &  2           & 0            & 0            & 1            & 34.96938     & 5.125069     & 12.673401    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.513799  & 3.546022e+02 & 7.886057    \\\\\n",
       "\t 18           &  43          & 5            &  3           & 0            & 0            & 2            & 34.97016     & 5.262839     & 12.581092    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.209592  & 3.246260e+02 & 7.677781    \\\\\n",
       "\t 18           &  56          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.125397     & 12.842746    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -6.752213  & 7.384175e+02 & 9.508638    \\\\\n",
       "\t 18           &  56          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.125373     & 12.830449    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -6.752213  & 7.384175e+02 & 9.337242    \\\\\n",
       "\t 24           &  53          & 5            &  2           & 0            & 1            & 0            & 18.99841     & 4.119742     & 12.816793    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -7.820949  & 5.656604e+02 & 9.366532    \\\\\n",
       "\t 18           &  60          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.732930     & 12.846903    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -5.054996  & 4.711580e+02 & 8.744727    \\\\\n",
       "\t 18           &  57          & 4            &  4           & 0            & 0            & 0            & 15.99795     & 3.952197     & 12.843665    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -5.512720  & 5.396478e+02 & 9.236572    \\\\\n",
       "\t 18           &  64          & 4            &  4           & 0            & 0            & 0            & 15.99795     & 5.234212     & 12.850008    & ...          & 5            & 3            & 0            & 2            & 1            & 6            & 4            &   -4.839005  & 9.629266e+02 & 8.259637    \\\\\n",
       "\t 18           &  47          & 5            &  4           & 0            & 0            & 1            & 34.96938     & 4.868858     & 12.473999    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.441780  & 3.471782e+02 & 8.124939    \\\\\n",
       "\t 18           &  46          & 5            &  3           & 0            & 0            & 1            & 34.96938     & 5.261475     & 12.493780    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.209592  & 3.246260e+02 & 7.508638    \\\\\n",
       "\t 18           &  50          & 5            &  3           & 0            & 0            & 1            & 34.96938     & 5.263552     & 12.626780    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.622033  & 4.849962e+02 & 8.443697    \\\\\n",
       "\t 18           &  57          & 5            &  4           & 0            & 0            & 1            & 34.96938     & 5.265130     & 12.727844    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -4.999236  & 4.704072e+02 & 9.244125    \\\\\n",
       "\t 18           &  55          & 5            &  4           & 0            & 0            & 1            & 34.96938     & 5.265291     & 12.738141    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -4.999236  & 4.704072e+02 & 9.207608    \\\\\n",
       "\t 24           &  48          & 5            &  2           & 0            & 2            & 0            & 18.99941     & 4.119366     & 12.774595    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            & -114.474055  & 1.000020e+07 & 7.677781    \\\\\n",
       "\t 18           &  39          & 4            &  2           & 0            & 1            & 1            & 34.96938     & 4.138935     & 12.631203    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.896620  & 2.668486e+02 & 6.080922    \\\\\n",
       "\t 18           &  39          & 4            &  2           & 0            & 1            & 1            & 34.96938     & 4.222310     & 12.641625    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.896620  & 2.668486e+02 & 5.327902    \\\\\n",
       "\t 18           &  44          & 4            &  2           & 0            & 0            & 1            & 34.96938     & 5.125069     & 12.673401    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.513799  & 3.546022e+02 & 6.920819    \\\\\n",
       "\t 18           &  43          & 5            &  3           & 0            & 0            & 2            & 34.97016     & 5.262839     & 12.581092    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.209592  & 3.246260e+02 & 6.721246    \\\\\n",
       "\t 18           &  56          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.125397     & 12.842746    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -6.752213  & 7.384175e+02 & 8.920819    \\\\\n",
       "\t 18           &  56          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.125373     & 12.830449    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -6.752213  & 7.384175e+02 & 8.657577    \\\\\n",
       "\t 24           &  53          & 5            &  2           & 0            & 1            & 0            & 18.99841     & 4.119742     & 12.816793    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -7.820949  & 5.656604e+02 & 8.387216    \\\\\n",
       "\t 18           &  60          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.732930     & 12.846903    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -5.054996  & 4.711580e+02 & 7.060481    \\\\\n",
       "\\end{tabular}\n"
      ],
      "text/markdown": [
       "\n",
       "| naAromAtom | nAtom | nN | nO | nS | nF | nCl | BCUTw.1h | BCUTp.1l | BCUTp.1h | ... | n6Ring | nFRing | nF9Ring | nF10Ring | nFG12Ring | nHeteroRing | n6HeteroRing | VE3_D | VR1_D | pIC50 |\n",
       "|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|\n",
       "| 18         |  67        | 1          |  1         | 0          | 0          | 0          | 15.99492   | 6.656434   |  9.900787  | ...        | 5          | 1          | 0          | 1          | 0          | 1          | 1          | -17.743103 |  432.6675  | 6.455932   |\n",
       "| 24         |  95        | 3          |  9         | 0          | 2          | 0          | 18.99942   | 4.235250   | 10.961280  | ...        | 4          | 0          | 0          | 0          | 0          | 0          | 0          | -11.027942 |  676.2296  | 6.920819   |\n",
       "| 12         |  89        | 5          |  5         | 0          | 1          | 0          | 18.99841   | 4.603146   | 10.979270  | ...        | 2          | 0          | 0          | 0          | 0          | 1          | 1          |  -9.084889 |  509.7220  | 5.946922   |\n",
       "| 12         |  89        | 5          |  5         | 0          | 0          | 0          | 15.99897   | 4.878313   | 10.980692  | ...        | 2          | 0          | 0          | 0          | 0          | 1          | 1          |  -9.316617 |  463.9137  | 5.759451   |\n",
       "| 18         | 101        | 3          |  9         | 0          | 2          | 0          | 18.99942   | 4.235268   | 10.961845  | ...        | 4          | 0          | 0          | 0          | 0          | 0          | 0          | -11.027942 |  676.2296  | 6.920819   |\n",
       "| 18         | 101        | 3          |  9         | 0          | 2          | 0          | 18.99942   | 4.235268   | 10.961845  | ...        | 4          | 0          | 0          | 0          | 0          | 0          | 0          | -11.027942 |  676.2296  | 5.000000   |\n",
       "| 10         |  96        | 3          |  9         | 0          | 0          | 0          | 16.00301   | 4.686416   | 10.635948  | ...        | 3          | 1          | 0          | 1          | 0          | 0          | 0          | -22.814477 |  664.5215  | 3.853872   |\n",
       "| 12         |  34        | 0          |  7         | 0          | 0          | 0          | 16.00166   | 4.920514   | 10.020703  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -4.615264 |  244.0890  | 4.455932   |\n",
       "| 12         |  36        | 0          |  7         | 0          | 0          | 0          | 16.00094   | 5.000686   |  9.999018  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -7.001087 |  229.6064  | 5.619789   |\n",
       "| 12         |  36        | 0          |  7         | 0          | 0          | 0          | 16.00094   | 5.000686   |  9.999018  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -7.001087 |  229.6064  | 5.602060   |\n",
       "| 18         |  50        | 0          | 10         | 0          | 0          | 0          | 16.00397   | 4.941953   | 10.707733  | ...        | 4          | 1          | 0          | 1          | 0          | 1          | 1          |  -5.788664 |  288.9839  | 5.221849   |\n",
       "| 12         |  34        | 0          |  7         | 0          | 0          | 0          | 16.00166   | 4.920514   | 10.020703  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -4.615264 |  244.0890  | 4.522879   |\n",
       "| 12         |  35        | 0          |  6         | 0          | 0          | 0          | 15.99994   | 4.917999   |  9.940203  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -5.190865 |  244.6898  | 4.552842   |\n",
       "| 18         |  50        | 0          | 10         | 0          | 0          | 0          | 16.00397   | 4.941953   | 10.707733  | ...        | 4          | 1          | 0          | 1          | 0          | 1          | 1          |  -5.788664 |  288.9839  | 5.346787   |\n",
       "| 12         |  35        | 0          |  6         | 0          | 0          | 0          | 15.99994   | 4.917999   |  9.940203  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -5.190865 |  244.6898  | 4.638272   |\n",
       "| 12         |  89        | 3          |  6         | 0          | 2          | 0          | 18.99942   | 3.728303   | 11.114282  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.923275 | 1092.2419  | 6.397940   |\n",
       "| 12         |  83        | 3          |  6         | 0          | 2          | 0          | 18.99942   | 3.748014   | 11.109235  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          | -20.155381 |  616.5152  | 5.552842   |\n",
       "|  0         |  93        | 4          |  5         | 1          | 0          | 0          | 31.97207   | 4.406911   | 11.261927  | ...        | 0          | 0          | 0          | 0          | 0          | 0          | 0          | -12.422934 |  438.2015  | 5.739929   |\n",
       "| 12         |  68        | 5          |  3         | 0          | 6          | 0          | 19.00384   | 3.649764   | 10.648702  | ...        | 3          | 0          | 0          | 0          | 0          | 1          | 1          |  -6.252305 | 1063.5234  | 7.238072   |\n",
       "| 11         |  35        | 4          |  2         | 2          | 0          | 0          | 31.97307   | 4.598134   | 10.829445  | ...        | 1          | 0          | 0          | 0          | 0          | 1          | 0          |  -5.153389 |  439.2218  | 7.602060   |\n",
       "| 12         |  56        | 4          |  3         | 0          | 0          | 1          | 34.96885   | 4.742800   | 10.599180  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -9.140419 |  331.6382  | 7.013228   |\n",
       "|  6         | 109        | 6          |  7         | 0          | 0          | 0          | 16.00100   | 4.883969   | 11.193325  | ...        | 1          | 0          | 0          | 0          | 0          | 2          | 1          |  -7.792675 |  714.5539  | 7.187087   |\n",
       "|  6         | 106        | 6          |  7         | 0          | 0          | 0          | 16.00100   | 4.844674   | 11.114721  | ...        | 1          | 0          | 0          | 0          | 0          | 2          | 1          |  -8.399319 |  684.4409  | 6.585027   |\n",
       "| 12         |  70        | 3          |  5         | 1          | 0          | 0          | 31.97207   | 5.495148   | 11.775436  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.129935 |  439.2667  | 6.619789   |\n",
       "| 12         |  70        | 3          |  4         | 1          | 0          | 0          | 31.97268   | 5.766209   | 11.770358  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -9.420811 |  840.4096  | 6.136677   |\n",
       "| 12         |  74        | 3          |  5         | 1          | 0          | 0          | 31.97207   | 5.761105   | 11.808688  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.308109 |  520.6521  | 6.744727   |\n",
       "| 12         |  70        | 3          |  4         | 1          | 0          | 0          | 31.97268   | 5.766209   | 11.770358  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -9.420811 |  840.4096  | 7.455932   |\n",
       "| 12         |  66        | 4          |  5         | 1          | 0          | 0          | 31.97207   | 5.097029   | 11.725669  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.482207 |  356.8786  | 6.008774   |\n",
       "| 12         |  72        | 3          |  4         | 1          | 0          | 0          | 31.97268   | 5.755662   | 11.749264  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -9.420811 |  840.4096  | 6.376751   |\n",
       "| 12         |  77        | 3          |  5         | 1          | 0          | 0          | 31.97207   | 5.791026   | 11.820025  | ...        | 3          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.877487 |  407.3345  | 6.346787   |\n",
       "| ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |     | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |\n",
       "| 12           |  44          | 1            |  1           | 0            | 0            | 0            | 15.99492     | 6.665938     |  9.848635    | ...          | 3            | 0            | 0            | 0            | 0            | 1            | 1            |   -4.137462  | 1.842386e+02 | 4.863279     |\n",
       "| 12           |  55          | 2            |  1           | 0            | 0            | 0            | 15.99492     | 5.958842     | 10.839729    | ...          | 3            | 0            | 0            | 0            | 0            | 1            | 1            |   -3.754187  | 2.967804e+02 | 5.920819     |\n",
       "| 12           |  59          | 3            |  0           | 0            | 0            | 0            | 14.00953     | 5.949098     | 10.764052    | ...          | 3            | 0            | 0            | 0            | 0            | 1            | 1            |   -3.794000  | 2.844742e+02 | 5.443697     |\n",
       "| 11           |  79          | 5            |  1           | 0            | 0            | 0            | 15.99492     | 5.804611     | 10.132326    | ...          | 3            | 0            | 0            | 0            | 0            | 3            | 2            |   -6.000797  | 5.110051e+02 | 5.187087     |\n",
       "|  6           | 127          | 8            | 14           | 0            | 0            | 0            | 16.00812     | 3.817541     | 10.806786    | ...          | 1            | 0            | 0            | 0            | 0            | 0            | 0            |  -19.331455  | 9.202038e+02 | 7.229148     |\n",
       "| 24           |  48          | 5            |  2           | 0            | 2            | 0            | 18.99941     | 4.119366     | 12.774595    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            | -114.474055  | 1.000020e+07 | 9.036212     |\n",
       "| 18           |  39          | 4            |  2           | 0            | 1            | 1            | 34.96938     | 4.138935     | 12.631203    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.896620  | 2.668486e+02 | 7.142668     |\n",
       "| 18           |  39          | 4            |  2           | 0            | 1            | 1            | 34.96938     | 4.222310     | 12.641625    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.896620  | 2.668486e+02 | 6.494850     |\n",
       "| 18           |  44          | 4            |  2           | 0            | 0            | 1            | 34.96938     | 5.125069     | 12.673401    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.513799  | 3.546022e+02 | 7.886057     |\n",
       "| 18           |  43          | 5            |  3           | 0            | 0            | 2            | 34.97016     | 5.262839     | 12.581092    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.209592  | 3.246260e+02 | 7.677781     |\n",
       "| 18           |  56          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.125397     | 12.842746    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -6.752213  | 7.384175e+02 | 9.508638     |\n",
       "| 18           |  56          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.125373     | 12.830449    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -6.752213  | 7.384175e+02 | 9.337242     |\n",
       "| 24           |  53          | 5            |  2           | 0            | 1            | 0            | 18.99841     | 4.119742     | 12.816793    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -7.820949  | 5.656604e+02 | 9.366532     |\n",
       "| 18           |  60          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.732930     | 12.846903    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -5.054996  | 4.711580e+02 | 8.744727     |\n",
       "| 18           |  57          | 4            |  4           | 0            | 0            | 0            | 15.99795     | 3.952197     | 12.843665    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -5.512720  | 5.396478e+02 | 9.236572     |\n",
       "| 18           |  64          | 4            |  4           | 0            | 0            | 0            | 15.99795     | 5.234212     | 12.850008    | ...          | 5            | 3            | 0            | 2            | 1            | 6            | 4            |   -4.839005  | 9.629266e+02 | 8.259637     |\n",
       "| 18           |  47          | 5            |  4           | 0            | 0            | 1            | 34.96938     | 4.868858     | 12.473999    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.441780  | 3.471782e+02 | 8.124939     |\n",
       "| 18           |  46          | 5            |  3           | 0            | 0            | 1            | 34.96938     | 5.261475     | 12.493780    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.209592  | 3.246260e+02 | 7.508638     |\n",
       "| 18           |  50          | 5            |  3           | 0            | 0            | 1            | 34.96938     | 5.263552     | 12.626780    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.622033  | 4.849962e+02 | 8.443697     |\n",
       "| 18           |  57          | 5            |  4           | 0            | 0            | 1            | 34.96938     | 5.265130     | 12.727844    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -4.999236  | 4.704072e+02 | 9.244125     |\n",
       "| 18           |  55          | 5            |  4           | 0            | 0            | 1            | 34.96938     | 5.265291     | 12.738141    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -4.999236  | 4.704072e+02 | 9.207608     |\n",
       "| 24           |  48          | 5            |  2           | 0            | 2            | 0            | 18.99941     | 4.119366     | 12.774595    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            | -114.474055  | 1.000020e+07 | 7.677781     |\n",
       "| 18           |  39          | 4            |  2           | 0            | 1            | 1            | 34.96938     | 4.138935     | 12.631203    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.896620  | 2.668486e+02 | 6.080922     |\n",
       "| 18           |  39          | 4            |  2           | 0            | 1            | 1            | 34.96938     | 4.222310     | 12.641625    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.896620  | 2.668486e+02 | 5.327902     |\n",
       "| 18           |  44          | 4            |  2           | 0            | 0            | 1            | 34.96938     | 5.125069     | 12.673401    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.513799  | 3.546022e+02 | 6.920819     |\n",
       "| 18           |  43          | 5            |  3           | 0            | 0            | 2            | 34.97016     | 5.262839     | 12.581092    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.209592  | 3.246260e+02 | 6.721246     |\n",
       "| 18           |  56          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.125397     | 12.842746    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -6.752213  | 7.384175e+02 | 8.920819     |\n",
       "| 18           |  56          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.125373     | 12.830449    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -6.752213  | 7.384175e+02 | 8.657577     |\n",
       "| 24           |  53          | 5            |  2           | 0            | 1            | 0            | 18.99841     | 4.119742     | 12.816793    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -7.820949  | 5.656604e+02 | 8.387216     |\n",
       "| 18           |  60          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.732930     | 12.846903    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -5.054996  | 4.711580e+02 | 7.060481     |\n",
       "\n"
      ],
      "text/plain": [
       "     naAromAtom nAtom nN  nO  nS  nF  nCl BCUTw.1h BCUTp.1l BCUTp.1h  ...\n",
       "1    18          67   1    1  0   0   0   15.99492 6.656434  9.900787 ...\n",
       "2    24          95   3    9  0   2   0   18.99942 4.235250 10.961280 ...\n",
       "3    12          89   5    5  0   1   0   18.99841 4.603146 10.979270 ...\n",
       "4    12          89   5    5  0   0   0   15.99897 4.878313 10.980692 ...\n",
       "5    18         101   3    9  0   2   0   18.99942 4.235268 10.961845 ...\n",
       "6    18         101   3    9  0   2   0   18.99942 4.235268 10.961845 ...\n",
       "7    10          96   3    9  0   0   0   16.00301 4.686416 10.635948 ...\n",
       "8    12          34   0    7  0   0   0   16.00166 4.920514 10.020703 ...\n",
       "9    12          36   0    7  0   0   0   16.00094 5.000686  9.999018 ...\n",
       "10   12          36   0    7  0   0   0   16.00094 5.000686  9.999018 ...\n",
       "11   18          50   0   10  0   0   0   16.00397 4.941953 10.707733 ...\n",
       "12   12          34   0    7  0   0   0   16.00166 4.920514 10.020703 ...\n",
       "13   12          35   0    6  0   0   0   15.99994 4.917999  9.940203 ...\n",
       "14   18          50   0   10  0   0   0   16.00397 4.941953 10.707733 ...\n",
       "15   12          35   0    6  0   0   0   15.99994 4.917999  9.940203 ...\n",
       "16   12          89   3    6  0   2   0   18.99942 3.728303 11.114282 ...\n",
       "17   12          83   3    6  0   2   0   18.99942 3.748014 11.109235 ...\n",
       "18    0          93   4    5  1   0   0   31.97207 4.406911 11.261927 ...\n",
       "19   12          68   5    3  0   6   0   19.00384 3.649764 10.648702 ...\n",
       "20   11          35   4    2  2   0   0   31.97307 4.598134 10.829445 ...\n",
       "21   12          56   4    3  0   0   1   34.96885 4.742800 10.599180 ...\n",
       "22    6         109   6    7  0   0   0   16.00100 4.883969 11.193325 ...\n",
       "23    6         106   6    7  0   0   0   16.00100 4.844674 11.114721 ...\n",
       "24   12          70   3    5  1   0   0   31.97207 5.495148 11.775436 ...\n",
       "25   12          70   3    4  1   0   0   31.97268 5.766209 11.770358 ...\n",
       "26   12          74   3    5  1   0   0   31.97207 5.761105 11.808688 ...\n",
       "27   12          70   3    4  1   0   0   31.97268 5.766209 11.770358 ...\n",
       "28   12          66   4    5  1   0   0   31.97207 5.097029 11.725669 ...\n",
       "29   12          72   3    4  1   0   0   31.97268 5.755662 11.749264 ...\n",
       "30   12          77   3    5  1   0   0   31.97207 5.791026 11.820025 ...\n",
       "...  ...        ...   ... ... ... ... ... ...      ...      ...          \n",
       "8160 12          44   1    1  0   0   0   15.99492 6.665938  9.848635 ...\n",
       "8161 12          55   2    1  0   0   0   15.99492 5.958842 10.839729 ...\n",
       "8162 12          59   3    0  0   0   0   14.00953 5.949098 10.764052 ...\n",
       "8163 11          79   5    1  0   0   0   15.99492 5.804611 10.132326 ...\n",
       "8164  6         127   8   14  0   0   0   16.00812 3.817541 10.806786 ...\n",
       "8165 24          48   5    2  0   2   0   18.99941 4.119366 12.774595 ...\n",
       "8166 18          39   4    2  0   1   1   34.96938 4.138935 12.631203 ...\n",
       "8167 18          39   4    2  0   1   1   34.96938 4.222310 12.641625 ...\n",
       "8168 18          44   4    2  0   0   1   34.96938 5.125069 12.673401 ...\n",
       "8169 18          43   5    3  0   0   2   34.97016 5.262839 12.581092 ...\n",
       "8170 18          56   4    3  0   0   0   15.99694 5.125397 12.842746 ...\n",
       "8171 18          56   4    3  0   0   0   15.99694 5.125373 12.830449 ...\n",
       "8172 24          53   5    2  0   1   0   18.99841 4.119742 12.816793 ...\n",
       "8173 18          60   4    3  0   0   0   15.99694 5.732930 12.846903 ...\n",
       "8174 18          57   4    4  0   0   0   15.99795 3.952197 12.843665 ...\n",
       "8175 18          64   4    4  0   0   0   15.99795 5.234212 12.850008 ...\n",
       "8176 18          47   5    4  0   0   1   34.96938 4.868858 12.473999 ...\n",
       "8177 18          46   5    3  0   0   1   34.96938 5.261475 12.493780 ...\n",
       "8178 18          50   5    3  0   0   1   34.96938 5.263552 12.626780 ...\n",
       "8179 18          57   5    4  0   0   1   34.96938 5.265130 12.727844 ...\n",
       "8180 18          55   5    4  0   0   1   34.96938 5.265291 12.738141 ...\n",
       "8181 24          48   5    2  0   2   0   18.99941 4.119366 12.774595 ...\n",
       "8182 18          39   4    2  0   1   1   34.96938 4.138935 12.631203 ...\n",
       "8183 18          39   4    2  0   1   1   34.96938 4.222310 12.641625 ...\n",
       "8184 18          44   4    2  0   0   1   34.96938 5.125069 12.673401 ...\n",
       "8185 18          43   5    3  0   0   2   34.97016 5.262839 12.581092 ...\n",
       "8186 18          56   4    3  0   0   0   15.99694 5.125397 12.842746 ...\n",
       "8187 18          56   4    3  0   0   0   15.99694 5.125373 12.830449 ...\n",
       "8188 24          53   5    2  0   1   0   18.99841 4.119742 12.816793 ...\n",
       "8189 18          60   4    3  0   0   0   15.99694 5.732930 12.846903 ...\n",
       "     n6Ring nFRing nF9Ring nF10Ring nFG12Ring nHeteroRing n6HeteroRing\n",
       "1    5      1      0       1        0         1           1           \n",
       "2    4      0      0       0        0         0           0           \n",
       "3    2      0      0       0        0         1           1           \n",
       "4    2      0      0       0        0         1           1           \n",
       "5    4      0      0       0        0         0           0           \n",
       "6    4      0      0       0        0         0           0           \n",
       "7    3      1      0       1        0         0           0           \n",
       "8    3      1      0       1        0         1           1           \n",
       "9    3      1      0       1        0         1           1           \n",
       "10   3      1      0       1        0         1           1           \n",
       "11   4      1      0       1        0         1           1           \n",
       "12   3      1      0       1        0         1           1           \n",
       "13   3      1      0       1        0         1           1           \n",
       "14   4      1      0       1        0         1           1           \n",
       "15   3      1      0       1        0         1           1           \n",
       "16   2      0      0       0        0         0           0           \n",
       "17   2      0      0       0        0         0           0           \n",
       "18   0      0      0       0        0         0           0           \n",
       "19   3      0      0       0        0         1           1           \n",
       "20   1      0      0       0        0         1           0           \n",
       "21   2      0      0       0        0         0           0           \n",
       "22   1      0      0       0        0         2           1           \n",
       "23   1      0      0       0        0         2           1           \n",
       "24   2      0      0       0        0         0           0           \n",
       "25   2      0      0       0        0         0           0           \n",
       "26   2      0      0       0        0         0           0           \n",
       "27   2      0      0       0        0         0           0           \n",
       "28   2      0      0       0        0         0           0           \n",
       "29   2      0      0       0        0         0           0           \n",
       "30   3      0      0       0        0         0           0           \n",
       "...  ...    ...    ...     ...      ...       ...         ...         \n",
       "8160 3      0      0       0        0         1           1           \n",
       "8161 3      0      0       0        0         1           1           \n",
       "8162 3      0      0       0        0         1           1           \n",
       "8163 3      0      0       0        0         3           2           \n",
       "8164 1      0      0       0        0         0           0           \n",
       "8165 5      3      0       2        1         5           4           \n",
       "8166 4      3      0       2        1         4           3           \n",
       "8167 4      3      0       2        1         4           3           \n",
       "8168 4      3      0       2        1         4           3           \n",
       "8169 4      3      0       2        1         4           3           \n",
       "8170 5      3      0       2        1         5           4           \n",
       "8171 5      3      0       2        1         5           4           \n",
       "8172 5      3      0       2        1         5           4           \n",
       "8173 5      3      0       2        1         5           4           \n",
       "8174 5      3      0       2        1         5           4           \n",
       "8175 5      3      0       2        1         6           4           \n",
       "8176 4      3      0       2        1         4           3           \n",
       "8177 4      3      0       2        1         4           3           \n",
       "8178 4      3      0       2        1         4           3           \n",
       "8179 5      3      0       2        1         5           4           \n",
       "8180 5      3      0       2        1         5           4           \n",
       "8181 5      3      0       2        1         5           4           \n",
       "8182 4      3      0       2        1         4           3           \n",
       "8183 4      3      0       2        1         4           3           \n",
       "8184 4      3      0       2        1         4           3           \n",
       "8185 4      3      0       2        1         4           3           \n",
       "8186 5      3      0       2        1         5           4           \n",
       "8187 5      3      0       2        1         5           4           \n",
       "8188 5      3      0       2        1         5           4           \n",
       "8189 5      3      0       2        1         5           4           \n",
       "     VE3_D       VR1_D        pIC50   \n",
       "1    -17.743103   432.6675    6.455932\n",
       "2    -11.027942   676.2296    6.920819\n",
       "3     -9.084889   509.7220    5.946922\n",
       "4     -9.316617   463.9137    5.759451\n",
       "5    -11.027942   676.2296    6.920819\n",
       "6    -11.027942   676.2296    5.000000\n",
       "7    -22.814477   664.5215    3.853872\n",
       "8     -4.615264   244.0890    4.455932\n",
       "9     -7.001087   229.6064    5.619789\n",
       "10    -7.001087   229.6064    5.602060\n",
       "11    -5.788664   288.9839    5.221849\n",
       "12    -4.615264   244.0890    4.522879\n",
       "13    -5.190865   244.6898    4.552842\n",
       "14    -5.788664   288.9839    5.346787\n",
       "15    -5.190865   244.6898    4.638272\n",
       "16    -7.923275  1092.2419    6.397940\n",
       "17   -20.155381   616.5152    5.552842\n",
       "18   -12.422934   438.2015    5.739929\n",
       "19    -6.252305  1063.5234    7.238072\n",
       "20    -5.153389   439.2218    7.602060\n",
       "21    -9.140419   331.6382    7.013228\n",
       "22    -7.792675   714.5539    7.187087\n",
       "23    -8.399319   684.4409    6.585027\n",
       "24    -7.129935   439.2667    6.619789\n",
       "25    -9.420811   840.4096    6.136677\n",
       "26    -7.308109   520.6521    6.744727\n",
       "27    -9.420811   840.4096    7.455932\n",
       "28    -7.482207   356.8786    6.008774\n",
       "29    -9.420811   840.4096    6.376751\n",
       "30    -7.877487   407.3345    6.346787\n",
       "...  ...         ...          ...     \n",
       "8160   -4.137462 1.842386e+02 4.863279\n",
       "8161   -3.754187 2.967804e+02 5.920819\n",
       "8162   -3.794000 2.844742e+02 5.443697\n",
       "8163   -6.000797 5.110051e+02 5.187087\n",
       "8164  -19.331455 9.202038e+02 7.229148\n",
       "8165 -114.474055 1.000020e+07 9.036212\n",
       "8166   -3.896620 2.668486e+02 7.142668\n",
       "8167   -3.896620 2.668486e+02 6.494850\n",
       "8168   -3.513799 3.546022e+02 7.886057\n",
       "8169   -3.209592 3.246260e+02 7.677781\n",
       "8170   -6.752213 7.384175e+02 9.508638\n",
       "8171   -6.752213 7.384175e+02 9.337242\n",
       "8172   -7.820949 5.656604e+02 9.366532\n",
       "8173   -5.054996 4.711580e+02 8.744727\n",
       "8174   -5.512720 5.396478e+02 9.236572\n",
       "8175   -4.839005 9.629266e+02 8.259637\n",
       "8176   -3.441780 3.471782e+02 8.124939\n",
       "8177   -3.209592 3.246260e+02 7.508638\n",
       "8178   -3.622033 4.849962e+02 8.443697\n",
       "8179   -4.999236 4.704072e+02 9.244125\n",
       "8180   -4.999236 4.704072e+02 9.207608\n",
       "8181 -114.474055 1.000020e+07 7.677781\n",
       "8182   -3.896620 2.668486e+02 6.080922\n",
       "8183   -3.896620 2.668486e+02 5.327902\n",
       "8184   -3.513799 3.546022e+02 6.920819\n",
       "8185   -3.209592 3.246260e+02 6.721246\n",
       "8186   -6.752213 7.384175e+02 8.920819\n",
       "8187   -6.752213 7.384175e+02 8.657577\n",
       "8188   -7.820949 5.656604e+02 8.387216\n",
       "8189   -5.054996 4.711580e+02 7.060481"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "mydata_1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "bright-tiger",
   "metadata": {},
   "outputs": [],
   "source": [
    "model_1 <-lm(pIC50~.,data=mydata_1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "corresponding-teens",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "\n",
       "Call:\n",
       "lm(formula = pIC50 ~ ., data = mydata_1)\n",
       "\n",
       "Residuals:\n",
       "    Min      1Q  Median      3Q     Max \n",
       "-4.5733 -0.6195  0.0841  0.6874  3.6704 \n",
       "\n",
       "Coefficients:\n",
       "               Estimate Std. Error t value Pr(>|t|)    \n",
       "(Intercept)  -3.758e+00  5.698e-01  -6.595 4.51e-11 ***\n",
       "naAromAtom   -1.531e-01  1.621e-02  -9.441  < 2e-16 ***\n",
       "nAtom         1.429e-02  2.788e-03   5.127 3.01e-07 ***\n",
       "nN            1.354e-01  2.406e-02   5.625 1.91e-08 ***\n",
       "nO            3.372e-03  2.038e-02   0.165 0.868596    \n",
       "nS           -1.133e-02  3.912e-02  -0.290 0.772042    \n",
       "nF           -1.457e-02  2.634e-02  -0.553 0.580275    \n",
       "nCl           1.282e-01  3.940e-02   3.254 0.001141 ** \n",
       "BCUTw.1h     -1.096e-02  2.210e-03  -4.961 7.17e-07 ***\n",
       "BCUTp.1l     -6.759e-02  2.757e-02  -2.452 0.014245 *  \n",
       "BCUTp.1h      1.324e-01  1.955e-02   6.772 1.36e-11 ***\n",
       "nBondsD      -2.445e-01  3.184e-02  -7.680 1.78e-14 ***\n",
       "SpMax1_Bhs    9.271e-02  5.649e-02   1.641 0.100808    \n",
       "SpMax2_Bhs    3.386e-01  5.235e-02   6.469 1.04e-10 ***\n",
       "C2SP1         3.172e-01  2.996e-02  10.588  < 2e-16 ***\n",
       "C1SP2         1.726e-01  2.018e-02   8.553  < 2e-16 ***\n",
       "C2SP2         1.575e-01  1.720e-02   9.157  < 2e-16 ***\n",
       "C3SP2         3.104e-01  2.267e-02  13.695  < 2e-16 ***\n",
       "C1SP3        -6.172e-02  1.012e-02  -6.098 1.13e-09 ***\n",
       "C3SP3        -5.223e-02  2.325e-02  -2.247 0.024676 *  \n",
       "C4SP3        -1.738e-01  5.003e-02  -3.474 0.000515 ***\n",
       "SCH.7        -4.848e-01  4.925e-02  -9.843  < 2e-16 ***\n",
       "SC.3         -1.796e-01  4.862e-02  -3.693 0.000223 ***\n",
       "VC.3          5.407e-01  7.079e-02   7.639 2.44e-14 ***\n",
       "SPC.4         5.314e-02  2.124e-02   2.502 0.012375 *  \n",
       "MIC0          5.950e-02  1.295e-02   4.595 4.40e-06 ***\n",
       "nAtomLAC      2.016e-02  1.122e-02   1.797 0.072351 .  \n",
       "piPC6         9.208e-01  8.956e-02  10.282  < 2e-16 ***\n",
       "R_TpiPCTPC   -8.831e-02  1.021e-02  -8.650  < 2e-16 ***\n",
       "n5Ring        4.328e-01  3.914e-02  11.055  < 2e-16 ***\n",
       "n6Ring       -2.886e-01  4.314e-02  -6.689 2.40e-11 ***\n",
       "nFRing        2.448e-02  2.254e-02   1.086 0.277554    \n",
       "nF9Ring      -9.514e-02  4.367e-02  -2.179 0.029397 *  \n",
       "nF10Ring     -1.184e-01  4.618e-02  -2.565 0.010349 *  \n",
       "nFG12Ring    -1.996e-02  3.741e-02  -0.534 0.593628    \n",
       "nHeteroRing  -2.367e-01  3.822e-02  -6.192 6.24e-10 ***\n",
       "n6HeteroRing  7.010e-01  4.910e-02  14.277  < 2e-16 ***\n",
       "VE3_D         3.110e-03  1.605e-03   1.937 0.052738 .  \n",
       "VR1_D         4.080e-08  2.290e-08   1.782 0.074825 .  \n",
       "---\n",
       "Signif. codes:  0 '***' 0.001 '**' 0.01 '*' 0.05 '.' 0.1 ' ' 1\n",
       "\n",
       "Residual standard error: 1.009 on 8150 degrees of freedom\n",
       "Multiple R-squared:  0.341,\tAdjusted R-squared:  0.3379 \n",
       "F-statistic:   111 on 38 and 8150 DF,  p-value: < 2.2e-16\n"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "summary(model_1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "studied-punch",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Start:  AIC=187.09\n",
      "pIC50 ~ naAromAtom + nAtom + nN + nO + nS + nF + nCl + BCUTw.1h + \n",
      "    BCUTp.1l + BCUTp.1h + nBondsD + SpMax1_Bhs + SpMax2_Bhs + \n",
      "    C2SP1 + C1SP2 + C2SP2 + C3SP2 + C1SP3 + C3SP3 + C4SP3 + SCH.7 + \n",
      "    SC.3 + VC.3 + SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + \n",
      "    n5Ring + n6Ring + nFRing + nF9Ring + nF10Ring + nFG12Ring + \n",
      "    nHeteroRing + n6HeteroRing + VE3_D + VR1_D\n",
      "\n",
      "               Df Sum of Sq    RSS    AIC\n",
      "- nO            1     0.028 8298.9 185.12\n",
      "- nS            1     0.085 8298.9 185.18\n",
      "- nFG12Ring     1     0.290 8299.1 185.38\n",
      "- nF            1     0.311 8299.1 185.40\n",
      "- nFRing        1     1.201 8300.0 186.28\n",
      "<none>                      8298.8 187.09\n",
      "- SpMax1_Bhs    1     2.743 8301.6 187.80\n",
      "- VR1_D         1     3.233 8302.1 188.28\n",
      "- nAtomLAC      1     3.289 8302.1 188.34\n",
      "- VE3_D         1     3.822 8302.6 188.86\n",
      "- nF9Ring       1     4.833 8303.7 189.86\n",
      "- C3SP3         1     5.141 8304.0 190.16\n",
      "- BCUTp.1l      1     6.120 8304.9 191.13\n",
      "- SPC.4         1     6.373 8305.2 191.38\n",
      "- nF10Ring      1     6.697 8305.5 191.70\n",
      "- nCl           1    10.784 8309.6 195.73\n",
      "- C4SP3         1    12.289 8311.1 197.21\n",
      "- SC.3          1    13.889 8312.7 198.79\n",
      "- MIC0          1    21.496 8320.3 206.28\n",
      "- BCUTw.1h      1    25.057 8323.9 209.78\n",
      "- nAtom         1    26.766 8325.6 211.46\n",
      "- nN            1    32.221 8331.0 216.83\n",
      "- C1SP3         1    37.859 8336.7 222.37\n",
      "- nHeteroRing   1    39.038 8337.9 223.52\n",
      "- SpMax2_Bhs    1    42.610 8341.4 227.03\n",
      "- n6Ring        1    45.553 8344.4 229.92\n",
      "- BCUTp.1h      1    46.693 8345.5 231.04\n",
      "- VC.3          1    59.416 8358.2 243.51\n",
      "- nBondsD       1    60.055 8358.9 244.14\n",
      "- C1SP2         1    74.486 8373.3 258.27\n",
      "- R_TpiPCTPC    1    76.192 8375.0 259.93\n",
      "- C2SP2         1    85.387 8384.2 268.92\n",
      "- naAromAtom    1    90.761 8389.6 274.17\n",
      "- SCH.7         1    98.652 8397.5 281.87\n",
      "- piPC6         1   107.651 8406.5 290.64\n",
      "- C2SP1         1   114.151 8413.0 296.97\n",
      "- n5Ring        1   124.455 8423.3 306.99\n",
      "- C3SP2         1   190.975 8489.8 371.40\n",
      "- n6HeteroRing  1   207.556 8506.4 387.38\n",
      "\n",
      "Step:  AIC=185.12\n",
      "pIC50 ~ naAromAtom + nAtom + nN + nS + nF + nCl + BCUTw.1h + \n",
      "    BCUTp.1l + BCUTp.1h + nBondsD + SpMax1_Bhs + SpMax2_Bhs + \n",
      "    C2SP1 + C1SP2 + C2SP2 + C3SP2 + C1SP3 + C3SP3 + C4SP3 + SCH.7 + \n",
      "    SC.3 + VC.3 + SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + \n",
      "    n5Ring + n6Ring + nFRing + nF9Ring + nF10Ring + nFG12Ring + \n",
      "    nHeteroRing + n6HeteroRing + VE3_D + VR1_D\n",
      "\n",
      "               Df Sum of Sq    RSS    AIC\n",
      "- nS            1     0.162 8299.0 183.28\n",
      "- nFG12Ring     1     0.275 8299.1 183.39\n",
      "- nF            1     0.579 8299.4 183.69\n",
      "- nFRing        1     1.175 8300.0 184.28\n",
      "<none>                      8298.9 185.12\n",
      "- SpMax1_Bhs    1     2.737 8301.6 185.82\n",
      "- VR1_D         1     3.244 8302.1 186.32\n",
      "- nAtomLAC      1     3.283 8302.1 186.36\n",
      "- VE3_D         1     3.837 8302.7 186.91\n",
      "- nF9Ring       1     4.829 8303.7 187.88\n",
      "- C3SP3         1     5.251 8304.1 188.30\n",
      "- nF10Ring      1     6.744 8305.6 189.77\n",
      "- BCUTp.1l      1     6.834 8305.7 189.86\n",
      "- SPC.4         1     7.056 8305.9 190.08\n",
      "- nCl           1    12.241 8311.1 195.19\n",
      "- C4SP3         1    12.359 8311.2 195.31\n",
      "- SC.3          1    14.628 8313.5 197.54\n",
      "- MIC0          1    27.175 8326.0 209.89\n",
      "- BCUTw.1h      1    30.027 8328.9 212.70\n",
      "- nAtom         1    37.327 8336.2 219.87\n",
      "- C1SP3         1    37.834 8336.7 220.37\n",
      "- nHeteroRing   1    39.021 8337.9 221.53\n",
      "- SpMax2_Bhs    1    42.700 8341.6 225.15\n",
      "- n6Ring        1    46.406 8345.3 228.78\n",
      "- BCUTp.1h      1    49.259 8348.1 231.58\n",
      "- nN            1    52.842 8351.7 235.10\n",
      "- VC.3          1    65.799 8364.6 247.79\n",
      "- nBondsD       1    73.551 8372.4 255.38\n",
      "- C1SP2         1    77.275 8376.1 259.02\n",
      "- R_TpiPCTPC    1    79.541 8378.4 261.23\n",
      "- C2SP2         1    94.694 8393.5 276.03\n",
      "- SCH.7         1    99.450 8398.3 280.67\n",
      "- naAromAtom    1   103.965 8402.8 285.07\n",
      "- piPC6         1   109.528 8408.4 290.49\n",
      "- C2SP1         1   115.037 8413.9 295.86\n",
      "- n5Ring        1   124.907 8423.8 305.46\n",
      "- n6HeteroRing  1   207.761 8506.6 385.61\n",
      "- C3SP2         1   233.693 8532.5 410.53\n",
      "\n",
      "Step:  AIC=183.28\n",
      "pIC50 ~ naAromAtom + nAtom + nN + nF + nCl + BCUTw.1h + BCUTp.1l + \n",
      "    BCUTp.1h + nBondsD + SpMax1_Bhs + SpMax2_Bhs + C2SP1 + C1SP2 + \n",
      "    C2SP2 + C3SP2 + C1SP3 + C3SP3 + C4SP3 + SCH.7 + SC.3 + VC.3 + \n",
      "    SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + n5Ring + n6Ring + \n",
      "    nFRing + nF9Ring + nF10Ring + nFG12Ring + nHeteroRing + n6HeteroRing + \n",
      "    VE3_D + VR1_D\n",
      "\n",
      "               Df Sum of Sq    RSS    AIC\n",
      "- nFG12Ring     1     0.240 8299.3 181.52\n",
      "- nF            1     0.454 8299.5 181.73\n",
      "- nFRing        1     1.107 8300.1 182.37\n",
      "<none>                      8299.0 183.28\n",
      "- SpMax1_Bhs    1     2.685 8301.7 183.93\n",
      "- nAtomLAC      1     3.319 8302.3 184.55\n",
      "- VR1_D         1     3.324 8302.3 184.56\n",
      "- VE3_D         1     3.881 8302.9 185.11\n",
      "- nF9Ring       1     4.961 8304.0 186.17\n",
      "- C3SP3         1     5.132 8304.1 186.34\n",
      "- nF10Ring      1     6.725 8305.7 187.91\n",
      "- BCUTp.1l      1     7.110 8306.1 188.29\n",
      "- SPC.4         1     7.371 8306.4 188.55\n",
      "- C4SP3         1    12.206 8311.2 193.32\n",
      "- nCl           1    14.455 8313.5 195.53\n",
      "- SC.3          1    15.059 8314.1 196.13\n",
      "- MIC0          1    30.788 8329.8 211.60\n",
      "- BCUTw.1h      1    32.348 8331.4 213.14\n",
      "- nAtom         1    37.184 8336.2 217.89\n",
      "- nHeteroRing   1    38.876 8337.9 219.55\n",
      "- C1SP3         1    39.106 8338.1 219.78\n",
      "- SpMax2_Bhs    1    42.638 8341.7 223.25\n",
      "- n6Ring        1    46.372 8345.4 226.91\n",
      "- BCUTp.1h      1    55.488 8354.5 235.85\n",
      "- nN            1    58.192 8357.2 238.50\n",
      "- VC.3          1    65.669 8364.7 245.82\n",
      "- nBondsD       1    78.230 8377.2 258.11\n",
      "- R_TpiPCTPC    1    80.560 8379.6 260.39\n",
      "- C1SP2         1    84.805 8383.8 264.54\n",
      "- SCH.7         1    99.856 8398.9 279.22\n",
      "- C2SP2         1   104.970 8404.0 284.21\n",
      "- piPC6         1   113.680 8412.7 292.69\n",
      "- C2SP1         1   114.876 8413.9 293.86\n",
      "- naAromAtom    1   119.355 8418.4 298.21\n",
      "- n5Ring        1   124.745 8423.8 303.46\n",
      "- n6HeteroRing  1   207.640 8506.7 383.65\n",
      "- C3SP2         1   245.803 8544.8 420.30\n",
      "\n",
      "Step:  AIC=181.52\n",
      "pIC50 ~ naAromAtom + nAtom + nN + nF + nCl + BCUTw.1h + BCUTp.1l + \n",
      "    BCUTp.1h + nBondsD + SpMax1_Bhs + SpMax2_Bhs + C2SP1 + C1SP2 + \n",
      "    C2SP2 + C3SP2 + C1SP3 + C3SP3 + C4SP3 + SCH.7 + SC.3 + VC.3 + \n",
      "    SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + n5Ring + n6Ring + \n",
      "    nFRing + nF9Ring + nF10Ring + nHeteroRing + n6HeteroRing + \n",
      "    VE3_D + VR1_D\n",
      "\n",
      "               Df Sum of Sq    RSS    AIC\n",
      "- nF            1     0.424 8299.7 179.93\n",
      "- nFRing        1     0.922 8300.2 180.43\n",
      "<none>                      8299.3 181.52\n",
      "- SpMax1_Bhs    1     2.747 8302.0 182.23\n",
      "- VR1_D         1     3.366 8302.6 182.84\n",
      "- nAtomLAC      1     3.410 8302.7 182.88\n",
      "- VE3_D         1     4.005 8303.3 183.47\n",
      "- nF9Ring       1     4.722 8304.0 184.17\n",
      "- C3SP3         1     5.067 8304.3 184.52\n",
      "- nF10Ring      1     6.487 8305.7 185.92\n",
      "- BCUTp.1l      1     7.063 8306.3 186.48\n",
      "- SPC.4         1     7.176 8306.4 186.59\n",
      "- C4SP3         1    12.205 8311.5 191.55\n",
      "- nCl           1    14.379 8313.6 193.69\n",
      "- SC.3          1    15.137 8314.4 194.44\n",
      "- MIC0          1    30.717 8330.0 209.77\n",
      "- BCUTw.1h      1    32.230 8331.5 211.26\n",
      "- nAtom         1    37.811 8337.1 216.74\n",
      "- nHeteroRing   1    39.159 8338.4 218.06\n",
      "- C1SP3         1    39.544 8338.8 218.44\n",
      "- SpMax2_Bhs    1    42.474 8341.7 221.32\n",
      "- n6Ring        1    50.691 8349.9 229.38\n",
      "- BCUTp.1h      1    55.858 8355.1 234.45\n",
      "- nN            1    59.287 8358.5 237.81\n",
      "- VC.3          1    65.721 8365.0 244.11\n",
      "- nBondsD       1    78.735 8378.0 256.84\n",
      "- R_TpiPCTPC    1    82.951 8382.2 260.96\n",
      "- C1SP2         1    84.570 8383.8 262.54\n",
      "- SCH.7         1   101.811 8401.1 279.36\n",
      "- C2SP2         1   105.382 8404.6 282.84\n",
      "- C2SP1         1   114.644 8413.9 291.86\n",
      "- piPC6         1   117.563 8416.8 294.70\n",
      "- naAromAtom    1   119.171 8418.4 296.27\n",
      "- n5Ring        1   124.636 8423.9 301.58\n",
      "- n6HeteroRing  1   210.666 8509.9 384.79\n",
      "- C3SP2         1   245.607 8544.9 418.34\n",
      "\n",
      "Step:  AIC=179.93\n",
      "pIC50 ~ naAromAtom + nAtom + nN + nCl + BCUTw.1h + BCUTp.1l + \n",
      "    BCUTp.1h + nBondsD + SpMax1_Bhs + SpMax2_Bhs + C2SP1 + C1SP2 + \n",
      "    C2SP2 + C3SP2 + C1SP3 + C3SP3 + C4SP3 + SCH.7 + SC.3 + VC.3 + \n",
      "    SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + n5Ring + n6Ring + \n",
      "    nFRing + nF9Ring + nF10Ring + nHeteroRing + n6HeteroRing + \n",
      "    VE3_D + VR1_D\n",
      "\n",
      "               Df Sum of Sq    RSS    AIC\n",
      "- nFRing        1     0.827 8300.5 178.75\n",
      "<none>                      8299.7 179.93\n",
      "- SpMax1_Bhs    1     2.570 8302.2 180.47\n",
      "- nAtomLAC      1     3.156 8302.8 181.05\n",
      "- VR1_D         1     3.319 8303.0 181.21\n",
      "- VE3_D         1     4.070 8303.7 181.95\n",
      "- nF9Ring       1     4.485 8304.2 182.36\n",
      "- C3SP3         1     5.232 8304.9 183.10\n",
      "- nF10Ring      1     6.082 8305.8 183.93\n",
      "- SPC.4         1     6.792 8306.5 184.63\n",
      "- BCUTp.1l      1     6.799 8306.5 184.64\n",
      "- C4SP3         1    12.143 8311.8 189.91\n",
      "- nCl           1    16.683 8316.4 194.38\n",
      "- SC.3          1    24.634 8324.3 202.20\n",
      "- MIC0          1    31.833 8331.5 209.28\n",
      "- BCUTw.1h      1    32.741 8332.4 210.18\n",
      "- nHeteroRing   1    38.739 8338.4 216.07\n",
      "- C1SP3         1    39.902 8339.6 217.21\n",
      "- nAtom         1    40.326 8340.0 217.63\n",
      "- SpMax2_Bhs    1    45.573 8345.2 222.78\n",
      "- n6Ring        1    51.585 8351.3 228.67\n",
      "- BCUTp.1h      1    56.425 8356.1 233.42\n",
      "- nN            1    59.050 8358.7 235.99\n",
      "- R_TpiPCTPC    1    84.528 8384.2 260.91\n",
      "- C1SP2         1    85.979 8385.7 262.33\n",
      "- VC.3          1    86.401 8386.1 262.74\n",
      "- SCH.7         1   101.644 8401.3 277.61\n",
      "- nBondsD       1   103.931 8403.6 279.84\n",
      "- C2SP2         1   108.586 8408.3 284.38\n",
      "- C2SP1         1   114.335 8414.0 289.97\n",
      "- piPC6         1   117.975 8417.7 293.52\n",
      "- n5Ring        1   124.536 8424.2 299.90\n",
      "- naAromAtom    1   125.539 8425.2 300.87\n",
      "- n6HeteroRing  1   210.828 8510.5 383.35\n",
      "- C3SP2         1   252.880 8552.6 423.72\n",
      "\n",
      "Step:  AIC=178.75\n",
      "pIC50 ~ naAromAtom + nAtom + nN + nCl + BCUTw.1h + BCUTp.1l + \n",
      "    BCUTp.1h + nBondsD + SpMax1_Bhs + SpMax2_Bhs + C2SP1 + C1SP2 + \n",
      "    C2SP2 + C3SP2 + C1SP3 + C3SP3 + C4SP3 + SCH.7 + SC.3 + VC.3 + \n",
      "    SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + n5Ring + n6Ring + \n",
      "    nF9Ring + nF10Ring + nHeteroRing + n6HeteroRing + VE3_D + \n",
      "    VR1_D\n",
      "\n",
      "               Df Sum of Sq    RSS    AIC\n",
      "<none>                      8300.5 178.75\n",
      "- nAtomLAC      1     2.744 8303.2 179.46\n",
      "- SpMax1_Bhs    1     2.954 8303.5 179.67\n",
      "- VR1_D         1     3.282 8303.8 179.99\n",
      "- nF9Ring       1     3.732 8304.2 180.43\n",
      "- VE3_D         1     4.028 8304.5 180.72\n",
      "- C3SP3         1     4.563 8305.1 181.25\n",
      "- nF10Ring      1     5.991 8306.5 182.66\n",
      "- BCUTp.1l      1     6.370 8306.9 183.03\n",
      "- SPC.4         1     6.491 8307.0 183.15\n",
      "- C4SP3         1    11.461 8312.0 188.05\n",
      "- nCl           1    17.082 8317.6 193.59\n",
      "- SC.3          1    24.733 8325.2 201.12\n",
      "- MIC0          1    31.367 8331.9 207.64\n",
      "- BCUTw.1h      1    32.316 8332.8 208.57\n",
      "- nHeteroRing   1    39.009 8339.5 215.15\n",
      "- C1SP3         1    41.041 8341.5 217.14\n",
      "- nAtom         1    41.923 8342.4 218.01\n",
      "- SpMax2_Bhs    1    46.569 8347.1 222.57\n",
      "- BCUTp.1h      1    56.001 8356.5 231.81\n",
      "- n6Ring        1    56.699 8357.2 232.50\n",
      "- nN            1    59.544 8360.0 235.29\n",
      "- VC.3          1    85.575 8386.1 260.74\n",
      "- C1SP2         1    85.740 8386.2 260.91\n",
      "- R_TpiPCTPC    1    89.573 8390.1 264.65\n",
      "- SCH.7         1   103.237 8403.7 277.97\n",
      "- nBondsD       1   103.403 8403.9 278.13\n",
      "- C2SP2         1   108.705 8409.2 283.30\n",
      "- C2SP1         1   115.371 8415.9 289.79\n",
      "- naAromAtom    1   124.763 8425.3 298.92\n",
      "- n5Ring        1   125.909 8426.4 300.04\n",
      "- piPC6         1   128.061 8428.6 302.13\n",
      "- n6HeteroRing  1   210.414 8510.9 381.75\n",
      "- C3SP2         1   252.127 8552.6 421.79\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "\n",
       "Call:\n",
       "lm(formula = pIC50 ~ naAromAtom + nAtom + nN + nCl + BCUTw.1h + \n",
       "    BCUTp.1l + BCUTp.1h + nBondsD + SpMax1_Bhs + SpMax2_Bhs + \n",
       "    C2SP1 + C1SP2 + C2SP2 + C3SP2 + C1SP3 + C3SP3 + C4SP3 + SCH.7 + \n",
       "    SC.3 + VC.3 + SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + \n",
       "    n5Ring + n6Ring + nF9Ring + nF10Ring + nHeteroRing + n6HeteroRing + \n",
       "    VE3_D + VR1_D, data = mydata_1)\n",
       "\n",
       "Coefficients:\n",
       " (Intercept)    naAromAtom         nAtom            nN           nCl  \n",
       "  -3.792e+00    -1.505e-01     1.500e-02     1.356e-01     1.367e-01  \n",
       "    BCUTw.1h      BCUTp.1l      BCUTp.1h       nBondsD    SpMax1_Bhs  \n",
       "  -1.037e-02    -6.542e-02     1.289e-01    -2.344e-01     9.330e-02  \n",
       "  SpMax2_Bhs         C2SP1         C1SP2         C2SP2         C3SP2  \n",
       "   3.282e-01     3.161e-01     1.706e-01     1.562e-01     3.067e-01  \n",
       "       C1SP3         C3SP3         C4SP3         SCH.7          SC.3  \n",
       "  -6.338e-02    -4.746e-02    -1.641e-01    -4.794e-01    -1.957e-01  \n",
       "        VC.3         SPC.4          MIC0      nAtomLAC         piPC6  \n",
       "   5.498e-01     5.038e-02     5.565e-02     1.801e-02     9.523e-01  \n",
       "  R_TpiPCTPC        n5Ring        n6Ring       nF9Ring      nF10Ring  \n",
       "  -9.150e-02     4.201e-01    -3.037e-01    -6.803e-02    -8.210e-02  \n",
       " nHeteroRing  n6HeteroRing         VE3_D         VR1_D  \n",
       "  -2.342e-01     6.987e-01     3.184e-03     4.103e-08  \n"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "step(model_1,direction='backward')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "golden-corner",
   "metadata": {},
   "outputs": [],
   "source": [
    "model_1 <- lm(formula = pIC50 ~ naAromAtom + nAtom + nN + nCl + BCUTw.1h + \n",
    "    BCUTp.1l + BCUTp.1h + nBondsD + SpMax1_Bhs + SpMax2_Bhs + \n",
    "    C2SP1 + C1SP2 + C2SP2 + C3SP2 + C1SP3 + C3SP3 + C4SP3 + SCH.7 + \n",
    "    SC.3 + VC.3 + SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + \n",
    "    n5Ring + n6Ring + nF9Ring + nF10Ring + nHeteroRing + n6HeteroRing + \n",
    "    VE3_D + VR1_D, data = mydata_1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "opposite-criminal",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "TRUE"
      ],
      "text/latex": [
       "TRUE"
      ],
      "text/markdown": [
       "TRUE"
      ],
      "text/plain": [
       "[1] TRUE"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "is.factor(mydata$class_label)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "industrial-chicago",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "\n",
       "  active inactive \n",
       "    5590      951 "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "table(mydata$class_label)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "inclusive-persian",
   "metadata": {},
   "outputs": [],
   "source": [
    "mydata$class_label <- as.numeric(mydata$class_label)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "focal-stations",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "'data.frame':\t6541 obs. of  39 variables:\n",
      " $ naAromAtom  : int  18 24 18 18 10 12 12 12 12 12 ...\n",
      " $ nAtom       : int  67 95 101 101 96 34 34 35 35 89 ...\n",
      " $ nN          : int  1 3 3 3 3 0 0 0 0 3 ...\n",
      " $ nO          : int  1 9 9 9 9 7 7 6 6 6 ...\n",
      " $ nS          : int  0 0 0 0 0 0 0 0 0 0 ...\n",
      " $ nF          : int  0 2 2 2 0 0 0 0 0 2 ...\n",
      " $ nCl         : int  0 0 0 0 0 0 0 0 0 0 ...\n",
      " $ BCUTw.1h    : num  16 19 19 19 16 ...\n",
      " $ BCUTp.1l    : num  6.66 4.24 4.24 4.24 4.69 ...\n",
      " $ BCUTp.1h    : num  9.9 11 11 11 10.6 ...\n",
      " $ nBondsD     : int  0 5 5 5 5 1 1 0 0 4 ...\n",
      " $ SpMax1_Bhs  : num  4.07 4.96 5.1 5.1 4.89 ...\n",
      " $ SpMax2_Bhs  : num  3.96 4.85 5.01 5.01 4.89 ...\n",
      " $ C2SP1       : int  0 0 0 0 0 0 0 0 0 0 ...\n",
      " $ C1SP2       : int  0 5 5 5 5 0 0 0 0 4 ...\n",
      " $ C2SP2       : int  13 18 14 14 7 11 11 10 10 9 ...\n",
      " $ C3SP2       : int  5 6 4 4 3 2 2 2 2 3 ...\n",
      " $ C1SP3       : int  4 2 2 2 4 0 0 0 0 6 ...\n",
      " $ C3SP3       : int  1 1 3 3 4 0 0 0 0 1 ...\n",
      " $ C4SP3       : int  0 0 0 0 0 0 0 0 0 0 ...\n",
      " $ SCH.7       : num  0.527 0.466 0.466 0.466 0.369 ...\n",
      " $ SC.3        : num  1.48 4.05 4.05 4.05 3.68 ...\n",
      " $ VC.3        : num  0.919 1.711 1.906 1.906 2.071 ...\n",
      " $ SPC.4       : num  3.52 8.68 8.68 8.68 7.89 ...\n",
      " $ MIC0        : num  9.44 16.42 16.08 16.08 14.18 ...\n",
      " $ nAtomLAC    : int  2 5 5 5 7 0 0 0 0 7 ...\n",
      " $ piPC6       : num  6.22 6.61 6.34 6.34 6.09 ...\n",
      " $ R_TpiPCTPC  : num  6.37 5.23 4.3 4.3 3.91 ...\n",
      " $ n5Ring      : int  0 0 0 0 0 0 0 0 0 0 ...\n",
      " $ n6Ring      : int  5 4 4 4 3 3 3 3 3 2 ...\n",
      " $ nFRing      : int  1 0 0 0 1 1 1 1 1 0 ...\n",
      " $ nF9Ring     : int  0 0 0 0 0 0 0 0 0 0 ...\n",
      " $ nF10Ring    : int  1 0 0 0 1 1 1 1 1 0 ...\n",
      " $ nFG12Ring   : int  0 0 0 0 0 0 0 0 0 0 ...\n",
      " $ nHeteroRing : int  1 0 0 0 0 1 1 1 1 0 ...\n",
      " $ n6HeteroRing: int  1 0 0 0 0 1 1 1 1 0 ...\n",
      " $ VE3_D       : num  -17.7 -11 -11 -11 -22.8 ...\n",
      " $ VR1_D       : num  433 676 676 676 665 ...\n",
      " $ class_label : num  1 1 1 2 2 2 2 2 2 1 ...\n"
     ]
    }
   ],
   "source": [
    "str(mydata)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "operational-laptop",
   "metadata": {},
   "outputs": [],
   "source": [
    "model_2 <- lm(class_label~., data=mydata)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "bottom-strengthening",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "\n",
       "Call:\n",
       "lm(formula = class_label ~ ., data = mydata)\n",
       "\n",
       "Residuals:\n",
       "     Min       1Q   Median       3Q      Max \n",
       "-0.94551 -0.16936 -0.07877  0.04137  1.26702 \n",
       "\n",
       "Coefficients:\n",
       "               Estimate Std. Error t value Pr(>|t|)    \n",
       "(Intercept)   4.173e+00  1.958e-01  21.319  < 2e-16 ***\n",
       "naAromAtom    5.303e-02  5.561e-03   9.535  < 2e-16 ***\n",
       "nAtom        -3.896e-03  9.836e-04  -3.961 7.54e-05 ***\n",
       "nN           -3.771e-02  8.147e-03  -4.628 3.76e-06 ***\n",
       "nO            1.080e-02  7.223e-03   1.495 0.134898    \n",
       "nS           -5.280e-02  1.320e-02  -4.001 6.39e-05 ***\n",
       "nF            3.813e-02  8.829e-03   4.318 1.60e-05 ***\n",
       "nCl          -1.252e-03  1.326e-02  -0.094 0.924808    \n",
       "BCUTw.1h      4.634e-03  7.471e-04   6.202 5.91e-10 ***\n",
       "BCUTp.1l      2.862e-02  9.454e-03   3.027 0.002478 ** \n",
       "BCUTp.1h     -6.973e-03  6.763e-03  -1.031 0.302565    \n",
       "nBondsD       1.010e-01  1.096e-02   9.211  < 2e-16 ***\n",
       "SpMax1_Bhs   -8.528e-02  2.003e-02  -4.257 2.10e-05 ***\n",
       "SpMax2_Bhs   -4.161e-02  1.791e-02  -2.323 0.020191 *  \n",
       "C2SP1        -2.697e-02  9.993e-03  -2.699 0.006979 ** \n",
       "C1SP2        -4.289e-02  6.858e-03  -6.254 4.26e-10 ***\n",
       "C2SP2        -4.822e-02  5.874e-03  -8.208 2.69e-16 ***\n",
       "C3SP2        -8.036e-02  7.738e-03 -10.386  < 2e-16 ***\n",
       "C1SP3         1.217e-02  3.475e-03   3.503 0.000463 ***\n",
       "C3SP3        -4.812e-03  7.985e-03  -0.603 0.546748    \n",
       "C4SP3         2.493e-02  1.729e-02   1.442 0.149309    \n",
       "SCH.7         1.233e-01  1.685e-02   7.314 2.91e-13 ***\n",
       "SC.3          1.286e-02  1.634e-02   0.787 0.431505    \n",
       "VC.3         -6.798e-02  2.410e-02  -2.821 0.004807 ** \n",
       "SPC.4        -2.241e-02  7.134e-03  -3.142 0.001686 ** \n",
       "MIC0         -2.277e-02  4.392e-03  -5.184 2.23e-07 ***\n",
       "nAtomLAC     -7.680e-03  4.044e-03  -1.899 0.057558 .  \n",
       "piPC6        -3.417e-01  3.114e-02 -10.970  < 2e-16 ***\n",
       "R_TpiPCTPC    2.088e-02  3.537e-03   5.903 3.75e-09 ***\n",
       "n5Ring       -9.906e-02  1.343e-02  -7.374 1.86e-13 ***\n",
       "n6Ring        4.479e-02  1.493e-02   3.000 0.002709 ** \n",
       "nFRing       -8.469e-03  7.578e-03  -1.118 0.263812    \n",
       "nF9Ring       1.266e-01  1.500e-02   8.439  < 2e-16 ***\n",
       "nF10Ring      9.647e-02  1.608e-02   6.001 2.07e-09 ***\n",
       "nFG12Ring     4.895e-02  1.263e-02   3.875 0.000108 ***\n",
       "nHeteroRing   1.131e-02  1.328e-02   0.851 0.394629    \n",
       "n6HeteroRing -1.141e-01  1.690e-02  -6.753 1.57e-11 ***\n",
       "VE3_D        -2.189e-03  5.742e-04  -3.813 0.000139 ***\n",
       "VR1_D        -2.167e-08  9.785e-09  -2.215 0.026815 *  \n",
       "---\n",
       "Signif. codes:  0 '***' 0.001 '**' 0.01 '*' 0.05 '.' 0.1 ' ' 1\n",
       "\n",
       "Residual standard error: 0.3067 on 6502 degrees of freedom\n",
       "Multiple R-squared:  0.2472,\tAdjusted R-squared:  0.2428 \n",
       "F-statistic:  56.2 on 38 and 6502 DF,  p-value: < 2.2e-16\n"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "summary(model_2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "brazilian-protocol",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Start:  AIC=-15420.6\n",
      "class_label ~ naAromAtom + nAtom + nN + nO + nS + nF + nCl + \n",
      "    BCUTw.1h + BCUTp.1l + BCUTp.1h + nBondsD + SpMax1_Bhs + SpMax2_Bhs + \n",
      "    C2SP1 + C1SP2 + C2SP2 + C3SP2 + C1SP3 + C3SP3 + C4SP3 + SCH.7 + \n",
      "    SC.3 + VC.3 + SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + \n",
      "    n5Ring + n6Ring + nFRing + nF9Ring + nF10Ring + nFG12Ring + \n",
      "    nHeteroRing + n6HeteroRing + VE3_D + VR1_D\n",
      "\n",
      "               Df Sum of Sq    RSS    AIC\n",
      "- nCl           1    0.0008 611.79 -15423\n",
      "- C3SP3         1    0.0342 611.83 -15422\n",
      "- SC.3          1    0.0582 611.85 -15422\n",
      "- nHeteroRing   1    0.0682 611.86 -15422\n",
      "- BCUTp.1h      1    0.1000 611.89 -15422\n",
      "- nFRing        1    0.1175 611.91 -15421\n",
      "<none>                      611.79 -15421\n",
      "- C4SP3         1    0.1957 611.99 -15420\n",
      "- nO            1    0.2104 612.00 -15420\n",
      "- nAtomLAC      1    0.3395 612.13 -15419\n",
      "- VR1_D         1    0.4615 612.25 -15418\n",
      "- SpMax2_Bhs    1    0.5079 612.30 -15417\n",
      "- C2SP1         1    0.6853 612.48 -15415\n",
      "- VC.3          1    0.7486 612.54 -15415\n",
      "- n6Ring        1    0.8469 612.64 -15414\n",
      "- BCUTp.1l      1    0.8622 612.65 -15413\n",
      "- SPC.4         1    0.9289 612.72 -15413\n",
      "- C1SP3         1    1.1547 612.95 -15410\n",
      "- VE3_D         1    1.3677 613.16 -15408\n",
      "- nFG12Ring     1    1.4126 613.20 -15408\n",
      "- nAtom         1    1.4765 613.27 -15407\n",
      "- nS            1    1.5060 613.30 -15406\n",
      "- SpMax1_Bhs    1    1.7051 613.50 -15404\n",
      "- nF            1    1.7546 613.55 -15404\n",
      "- nN            1    2.0153 613.81 -15401\n",
      "- MIC0          1    2.5288 614.32 -15396\n",
      "- R_TpiPCTPC    1    3.2787 615.07 -15388\n",
      "- nF10Ring      1    3.3885 615.18 -15386\n",
      "- BCUTw.1h      1    3.6194 615.41 -15384\n",
      "- C1SP2         1    3.6799 615.47 -15383\n",
      "- n6HeteroRing  1    4.2908 616.08 -15377\n",
      "- SCH.7         1    5.0332 616.82 -15369\n",
      "- n5Ring        1    5.1162 616.91 -15368\n",
      "- C2SP2         1    6.3388 618.13 -15355\n",
      "- nF9Ring       1    6.7004 618.49 -15351\n",
      "- nBondsD       1    7.9825 619.77 -15338\n",
      "- naAromAtom    1    8.5544 620.35 -15332\n",
      "- C3SP2         1   10.1498 621.94 -15315\n",
      "- piPC6         1   11.3231 623.11 -15303\n",
      "\n",
      "Step:  AIC=-15422.59\n",
      "class_label ~ naAromAtom + nAtom + nN + nO + nS + nF + BCUTw.1h + \n",
      "    BCUTp.1l + BCUTp.1h + nBondsD + SpMax1_Bhs + SpMax2_Bhs + \n",
      "    C2SP1 + C1SP2 + C2SP2 + C3SP2 + C1SP3 + C3SP3 + C4SP3 + SCH.7 + \n",
      "    SC.3 + VC.3 + SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + \n",
      "    n5Ring + n6Ring + nFRing + nF9Ring + nF10Ring + nFG12Ring + \n",
      "    nHeteroRing + n6HeteroRing + VE3_D + VR1_D\n",
      "\n",
      "               Df Sum of Sq    RSS    AIC\n",
      "- C3SP3         1    0.0336 611.83 -15424\n",
      "- SC.3          1    0.0580 611.85 -15424\n",
      "- nHeteroRing   1    0.0693 611.86 -15424\n",
      "- BCUTp.1h      1    0.0994 611.89 -15424\n",
      "- nFRing        1    0.1173 611.91 -15423\n",
      "<none>                      611.79 -15423\n",
      "- C4SP3         1    0.1970 611.99 -15422\n",
      "- nO            1    0.2622 612.05 -15422\n",
      "- nAtomLAC      1    0.3407 612.13 -15421\n",
      "- VR1_D         1    0.4621 612.25 -15420\n",
      "- SpMax2_Bhs    1    0.5072 612.30 -15419\n",
      "- C2SP1         1    0.6858 612.48 -15417\n",
      "- VC.3          1    0.7561 612.55 -15416\n",
      "- n6Ring        1    0.8511 612.64 -15416\n",
      "- BCUTp.1l      1    0.8630 612.66 -15415\n",
      "- SPC.4         1    0.9362 612.73 -15415\n",
      "- C1SP3         1    1.1548 612.95 -15412\n",
      "- VE3_D         1    1.3721 613.16 -15410\n",
      "- nFG12Ring     1    1.4125 613.20 -15410\n",
      "- nAtom         1    1.6256 613.42 -15407\n",
      "- SpMax1_Bhs    1    1.7073 613.50 -15406\n",
      "- nS            1    1.7733 613.57 -15406\n",
      "- nN            1    2.1238 613.92 -15402\n",
      "- nF            1    2.2538 614.05 -15400\n",
      "- R_TpiPCTPC    1    3.2788 615.07 -15390\n",
      "- nF10Ring      1    3.3878 615.18 -15388\n",
      "- C1SP2         1    3.6794 615.47 -15385\n",
      "- MIC0          1    4.2261 616.02 -15380\n",
      "- n6HeteroRing  1    4.3085 616.10 -15379\n",
      "- SCH.7         1    5.0802 616.87 -15370\n",
      "- n5Ring        1    5.1180 616.91 -15370\n",
      "- BCUTw.1h      1    5.1395 616.93 -15370\n",
      "- C2SP2         1    6.3423 618.13 -15357\n",
      "- nF9Ring       1    6.7003 618.49 -15353\n",
      "- nBondsD       1    7.9840 619.78 -15340\n",
      "- naAromAtom    1    8.5540 620.35 -15334\n",
      "- C3SP2         1   10.2393 622.03 -15316\n",
      "- piPC6         1   11.3441 623.14 -15304\n",
      "\n",
      "Step:  AIC=-15424.23\n",
      "class_label ~ naAromAtom + nAtom + nN + nO + nS + nF + BCUTw.1h + \n",
      "    BCUTp.1l + BCUTp.1h + nBondsD + SpMax1_Bhs + SpMax2_Bhs + \n",
      "    C2SP1 + C1SP2 + C2SP2 + C3SP2 + C1SP3 + C4SP3 + SCH.7 + SC.3 + \n",
      "    VC.3 + SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + n5Ring + \n",
      "    n6Ring + nFRing + nF9Ring + nF10Ring + nFG12Ring + nHeteroRing + \n",
      "    n6HeteroRing + VE3_D + VR1_D\n",
      "\n",
      "               Df Sum of Sq    RSS    AIC\n",
      "- nHeteroRing   1    0.0672 611.89 -15426\n",
      "- SC.3          1    0.0802 611.91 -15425\n",
      "- BCUTp.1h      1    0.1321 611.96 -15425\n",
      "- nFRing        1    0.1471 611.97 -15425\n",
      "<none>                      611.83 -15424\n",
      "- nO            1    0.2711 612.10 -15423\n",
      "- nAtomLAC      1    0.3265 612.15 -15423\n",
      "- C4SP3         1    0.3765 612.20 -15422\n",
      "- VR1_D         1    0.4610 612.29 -15421\n",
      "- SpMax2_Bhs    1    0.4994 612.33 -15421\n",
      "- C2SP1         1    0.7222 612.55 -15418\n",
      "- n6Ring        1    0.8498 612.68 -15417\n",
      "- BCUTp.1l      1    0.8938 612.72 -15417\n",
      "- VC.3          1    0.9887 612.81 -15416\n",
      "- SPC.4         1    1.1382 612.96 -15414\n",
      "- C1SP3         1    1.1416 612.97 -15414\n",
      "- VE3_D         1    1.3694 613.20 -15412\n",
      "- nFG12Ring     1    1.4281 613.25 -15411\n",
      "- nAtom         1    1.6117 613.44 -15409\n",
      "- nS            1    1.7430 613.57 -15408\n",
      "- SpMax1_Bhs    1    1.7696 613.60 -15407\n",
      "- nN            1    2.0918 613.92 -15404\n",
      "- nF            1    2.2530 614.08 -15402\n",
      "- R_TpiPCTPC    1    3.2502 615.08 -15392\n",
      "- nF10Ring      1    3.4195 615.25 -15390\n",
      "- C1SP2         1    3.6585 615.48 -15387\n",
      "- MIC0          1    4.2014 616.03 -15382\n",
      "- n6HeteroRing  1    4.3204 616.15 -15380\n",
      "- n5Ring        1    5.0844 616.91 -15372\n",
      "- BCUTw.1h      1    5.1472 616.97 -15371\n",
      "- SCH.7         1    5.4086 617.23 -15369\n",
      "- C2SP2         1    6.3247 618.15 -15359\n",
      "- nF9Ring       1    7.1618 618.99 -15350\n",
      "- nBondsD       1    7.9509 619.78 -15342\n",
      "- naAromAtom    1    8.5251 620.35 -15336\n",
      "- C3SP2         1   10.7676 622.59 -15312\n",
      "- piPC6         1   11.4361 623.26 -15305\n",
      "\n",
      "Step:  AIC=-15425.51\n",
      "class_label ~ naAromAtom + nAtom + nN + nO + nS + nF + BCUTw.1h + \n",
      "    BCUTp.1l + BCUTp.1h + nBondsD + SpMax1_Bhs + SpMax2_Bhs + \n",
      "    C2SP1 + C1SP2 + C2SP2 + C3SP2 + C1SP3 + C4SP3 + SCH.7 + SC.3 + \n",
      "    VC.3 + SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + n5Ring + \n",
      "    n6Ring + nFRing + nF9Ring + nF10Ring + nFG12Ring + n6HeteroRing + \n",
      "    VE3_D + VR1_D\n",
      "\n",
      "               Df Sum of Sq    RSS    AIC\n",
      "- SC.3          1    0.0772 611.97 -15427\n",
      "- BCUTp.1h      1    0.1067 612.00 -15426\n",
      "- nFRing        1    0.1444 612.04 -15426\n",
      "<none>                      611.89 -15426\n",
      "- nO            1    0.3017 612.19 -15424\n",
      "- C4SP3         1    0.3484 612.24 -15424\n",
      "- nAtomLAC      1    0.3693 612.26 -15424\n",
      "- VR1_D         1    0.4552 612.35 -15423\n",
      "- SpMax2_Bhs    1    0.4757 612.37 -15422\n",
      "- C2SP1         1    0.6946 612.59 -15420\n",
      "- n6Ring        1    0.7885 612.68 -15419\n",
      "- BCUTp.1l      1    0.9673 612.86 -15417\n",
      "- VC.3          1    1.0310 612.92 -15416\n",
      "- SPC.4         1    1.0903 612.98 -15416\n",
      "- VE3_D         1    1.3371 613.23 -15413\n",
      "- nFG12Ring     1    1.4357 613.33 -15412\n",
      "- nAtom         1    1.6956 613.59 -15409\n",
      "- C1SP3         1    1.6973 613.59 -15409\n",
      "- nS            1    1.7707 613.66 -15409\n",
      "- SpMax1_Bhs    1    1.8008 613.69 -15408\n",
      "- nN            1    2.0959 613.99 -15405\n",
      "- nF            1    2.2310 614.12 -15404\n",
      "- R_TpiPCTPC    1    3.2402 615.13 -15393\n",
      "- C1SP2         1    3.6375 615.53 -15389\n",
      "- nF10Ring      1    3.9740 615.87 -15385\n",
      "- MIC0          1    4.2088 616.10 -15383\n",
      "- BCUTw.1h      1    5.1359 617.03 -15373\n",
      "- SCH.7         1    5.5715 617.46 -15368\n",
      "- C2SP2         1    6.2902 618.18 -15361\n",
      "- n5Ring        1    7.0451 618.94 -15353\n",
      "- nF9Ring       1    7.0973 618.99 -15352\n",
      "- nBondsD       1    7.8860 619.78 -15344\n",
      "- n6HeteroRing  1    8.5800 620.47 -15336\n",
      "- naAromAtom    1    8.8792 620.77 -15333\n",
      "- C3SP2         1   11.0122 622.91 -15311\n",
      "- piPC6         1   11.3882 623.28 -15307\n",
      "\n",
      "Step:  AIC=-15426.69\n",
      "class_label ~ naAromAtom + nAtom + nN + nO + nS + nF + BCUTw.1h + \n",
      "    BCUTp.1l + BCUTp.1h + nBondsD + SpMax1_Bhs + SpMax2_Bhs + \n",
      "    C2SP1 + C1SP2 + C2SP2 + C3SP2 + C1SP3 + C4SP3 + SCH.7 + VC.3 + \n",
      "    SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + n5Ring + n6Ring + \n",
      "    nFRing + nF9Ring + nF10Ring + nFG12Ring + n6HeteroRing + \n",
      "    VE3_D + VR1_D\n",
      "\n",
      "               Df Sum of Sq    RSS    AIC\n",
      "- BCUTp.1h      1    0.1305 612.10 -15427\n",
      "- nFRing        1    0.1558 612.13 -15427\n",
      "<none>                      611.97 -15427\n",
      "- C4SP3         1    0.3293 612.30 -15425\n",
      "- nAtomLAC      1    0.3536 612.32 -15425\n",
      "- nO            1    0.4001 612.37 -15424\n",
      "- VR1_D         1    0.4432 612.41 -15424\n",
      "- SpMax2_Bhs    1    0.6132 612.58 -15422\n",
      "- C2SP1         1    0.6877 612.66 -15421\n",
      "- n6Ring        1    0.7753 612.75 -15420\n",
      "- BCUTp.1l      1    0.9477 612.92 -15419\n",
      "- SPC.4         1    1.0134 612.98 -15418\n",
      "- VE3_D         1    1.3093 613.28 -15415\n",
      "- nFG12Ring     1    1.4327 613.40 -15413\n",
      "- VC.3          1    1.4721 613.44 -15413\n",
      "- C1SP3         1    1.6759 613.65 -15411\n",
      "- nS            1    1.6996 613.67 -15410\n",
      "- nAtom         1    1.7090 613.68 -15410\n",
      "- SpMax1_Bhs    1    1.7306 613.70 -15410\n",
      "- nN            1    2.0479 614.02 -15407\n",
      "- R_TpiPCTPC    1    3.2604 615.23 -15394\n",
      "- nF            1    3.9660 615.94 -15386\n",
      "- nF10Ring      1    3.9734 615.94 -15386\n",
      "- C1SP2         1    4.0462 616.02 -15386\n",
      "- MIC0          1    4.3085 616.28 -15383\n",
      "- BCUTw.1h      1    5.1888 617.16 -15374\n",
      "- SCH.7         1    5.5214 617.49 -15370\n",
      "- C2SP2         1    6.5321 618.50 -15359\n",
      "- n5Ring        1    7.2257 619.20 -15352\n",
      "- nF9Ring       1    7.2554 619.23 -15352\n",
      "- nBondsD       1    8.5434 620.51 -15338\n",
      "- n6HeteroRing  1    8.5989 620.57 -15337\n",
      "- naAromAtom    1    9.3455 621.32 -15330\n",
      "- C3SP2         1   11.1117 623.08 -15311\n",
      "- piPC6         1   11.3217 623.29 -15309\n",
      "\n",
      "Step:  AIC=-15427.29\n",
      "class_label ~ naAromAtom + nAtom + nN + nO + nS + nF + BCUTw.1h + \n",
      "    BCUTp.1l + nBondsD + SpMax1_Bhs + SpMax2_Bhs + C2SP1 + C1SP2 + \n",
      "    C2SP2 + C3SP2 + C1SP3 + C4SP3 + SCH.7 + VC.3 + SPC.4 + MIC0 + \n",
      "    nAtomLAC + piPC6 + R_TpiPCTPC + n5Ring + n6Ring + nFRing + \n",
      "    nF9Ring + nF10Ring + nFG12Ring + n6HeteroRing + VE3_D + VR1_D\n",
      "\n",
      "               Df Sum of Sq    RSS    AIC\n",
      "- nFRing        1    0.1489 612.25 -15428\n",
      "<none>                      612.10 -15427\n",
      "- C4SP3         1    0.3215 612.42 -15426\n",
      "- nAtomLAC      1    0.3360 612.44 -15426\n",
      "- VR1_D         1    0.4705 612.57 -15424\n",
      "- SpMax2_Bhs    1    0.5968 612.70 -15423\n",
      "- nO            1    0.6117 612.71 -15423\n",
      "- C2SP1         1    0.6644 612.77 -15422\n",
      "- n6Ring        1    0.7076 612.81 -15422\n",
      "- BCUTp.1l      1    1.1542 613.26 -15417\n",
      "- SPC.4         1    1.2562 613.36 -15416\n",
      "- VE3_D         1    1.3548 613.46 -15415\n",
      "- VC.3          1    1.3733 613.47 -15415\n",
      "- nFG12Ring     1    1.4143 613.52 -15414\n",
      "- SpMax1_Bhs    1    1.6897 613.79 -15411\n",
      "- C1SP3         1    1.7389 613.84 -15411\n",
      "- nAtom         1    1.8243 613.93 -15410\n",
      "- nN            1    1.9205 614.02 -15409\n",
      "- nS            1    2.0638 614.16 -15407\n",
      "- R_TpiPCTPC    1    3.7768 615.88 -15389\n",
      "- C1SP2         1    3.9187 616.02 -15388\n",
      "- nF10Ring      1    3.9980 616.10 -15387\n",
      "- MIC0          1    4.2111 616.31 -15384\n",
      "- nF            1    4.2979 616.40 -15384\n",
      "- BCUTw.1h      1    5.0700 617.17 -15375\n",
      "- SCH.7         1    5.4633 617.56 -15371\n",
      "- C2SP2         1    6.4526 618.55 -15361\n",
      "- nF9Ring       1    7.6882 619.79 -15348\n",
      "- n5Ring        1    8.4112 620.51 -15340\n",
      "- nBondsD       1    8.5149 620.62 -15339\n",
      "- n6HeteroRing  1    8.6259 620.73 -15338\n",
      "- naAromAtom    1    9.2150 621.32 -15332\n",
      "- C3SP2         1   11.0131 623.11 -15313\n",
      "- piPC6         1   13.0904 625.19 -15291\n",
      "\n",
      "Step:  AIC=-15427.7\n",
      "class_label ~ naAromAtom + nAtom + nN + nO + nS + nF + BCUTw.1h + \n",
      "    BCUTp.1l + nBondsD + SpMax1_Bhs + SpMax2_Bhs + C2SP1 + C1SP2 + \n",
      "    C2SP2 + C3SP2 + C1SP3 + C4SP3 + SCH.7 + VC.3 + SPC.4 + MIC0 + \n",
      "    nAtomLAC + piPC6 + R_TpiPCTPC + n5Ring + n6Ring + nF9Ring + \n",
      "    nF10Ring + nFG12Ring + n6HeteroRing + VE3_D + VR1_D\n",
      "\n",
      "               Df Sum of Sq    RSS    AIC\n",
      "<none>                      612.25 -15428\n",
      "- C4SP3         1    0.2957 612.55 -15426\n",
      "- nAtomLAC      1    0.2958 612.55 -15426\n",
      "- VR1_D         1    0.4829 612.73 -15424\n",
      "- SpMax2_Bhs    1    0.6026 612.85 -15423\n",
      "- C2SP1         1    0.6508 612.90 -15423\n",
      "- nO            1    0.7391 612.99 -15422\n",
      "- BCUTp.1l      1    1.1227 613.37 -15418\n",
      "- n6Ring        1    1.1345 613.38 -15418\n",
      "- SPC.4         1    1.2153 613.47 -15417\n",
      "- VC.3          1    1.2885 613.54 -15416\n",
      "- VE3_D         1    1.3897 613.64 -15415\n",
      "- nFG12Ring     1    1.5359 613.79 -15413\n",
      "- SpMax1_Bhs    1    1.7928 614.04 -15411\n",
      "- C1SP3         1    1.8544 614.10 -15410\n",
      "- nN            1    1.8762 614.13 -15410\n",
      "- nS            1    2.0682 614.32 -15408\n",
      "- nAtom         1    2.0735 614.32 -15408\n",
      "- C1SP2         1    3.8437 616.09 -15389\n",
      "- MIC0          1    4.1252 616.37 -15386\n",
      "- nF            1    4.3021 616.55 -15384\n",
      "- R_TpiPCTPC    1    4.3252 616.57 -15384\n",
      "- nF10Ring      1    4.9960 617.25 -15376\n",
      "- BCUTw.1h      1    5.0064 617.26 -15376\n",
      "- SCH.7         1    5.3302 617.58 -15373\n",
      "- C2SP2         1    6.4155 618.67 -15362\n",
      "- nBondsD       1    8.4010 620.65 -15341\n",
      "- n6HeteroRing  1    8.7782 621.03 -15337\n",
      "- n5Ring        1    8.7800 621.03 -15337\n",
      "- nF9Ring       1    9.0222 621.27 -15334\n",
      "- naAromAtom    1    9.0707 621.32 -15334\n",
      "- C3SP2         1   10.8788 623.13 -15314\n",
      "- piPC6         1   14.8949 627.14 -15272\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "\n",
       "Call:\n",
       "lm(formula = class_label ~ naAromAtom + nAtom + nN + nO + nS + \n",
       "    nF + BCUTw.1h + BCUTp.1l + nBondsD + SpMax1_Bhs + SpMax2_Bhs + \n",
       "    C2SP1 + C1SP2 + C2SP2 + C3SP2 + C1SP3 + C4SP3 + SCH.7 + VC.3 + \n",
       "    SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + n5Ring + n6Ring + \n",
       "    nF9Ring + nF10Ring + nFG12Ring + n6HeteroRing + VE3_D + VR1_D, \n",
       "    data = mydata)\n",
       "\n",
       "Coefficients:\n",
       " (Intercept)    naAromAtom         nAtom            nN            nO  \n",
       "   4.152e+00     5.263e-02    -4.315e-03    -3.391e-02     1.683e-02  \n",
       "          nS            nF      BCUTw.1h      BCUTp.1l       nBondsD  \n",
       "  -5.383e-02     4.350e-02     4.574e-03     3.146e-02     9.806e-02  \n",
       "  SpMax1_Bhs    SpMax2_Bhs         C2SP1         C1SP2         C2SP2  \n",
       "  -8.544e-02    -4.374e-02    -2.598e-02    -4.222e-02    -4.654e-02  \n",
       "       C3SP2         C1SP3         C4SP3         SCH.7          VC.3  \n",
       "  -7.706e-02     1.385e-02     2.640e-02     1.134e-01    -5.406e-02  \n",
       "       SPC.4          MIC0      nAtomLAC         piPC6    R_TpiPCTPC  \n",
       "  -2.268e-02    -2.236e-02    -7.042e-03    -3.566e-01     2.268e-02  \n",
       "      n5Ring        n6Ring       nF9Ring      nF10Ring     nFG12Ring  \n",
       "  -9.109e-02     4.438e-02     1.215e-01     8.883e-02     3.850e-02  \n",
       "n6HeteroRing         VE3_D         VR1_D  \n",
       "  -1.044e-01    -2.194e-03    -2.211e-08  \n"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "step(model_2, direction='backward')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "therapeutic-kinase",
   "metadata": {},
   "outputs": [],
   "source": [
    "model_2 <- lm(formula = class_label ~ naAromAtom + nAtom + nN + nO + nS + \n",
    "    nF + BCUTw.1h + BCUTp.1l + nBondsD + SpMax1_Bhs + SpMax2_Bhs + \n",
    "    C2SP1 + C1SP2 + C2SP2 + C3SP2 + C1SP3 + C4SP3 + SCH.7 + VC.3 + \n",
    "    SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + n5Ring + n6Ring + \n",
    "    nF9Ring + nF10Ring + nFG12Ring + n6HeteroRing + VE3_D + VR1_D, \n",
    "    data = mydata)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "fatal-seminar",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "\n",
       "Call:\n",
       "lm(formula = pIC50 ~ naAromAtom + nAtom + nN + nCl + BCUTw.1h + \n",
       "    BCUTp.1l + BCUTp.1h + nBondsD + SpMax1_Bhs + SpMax2_Bhs + \n",
       "    C2SP1 + C1SP2 + C2SP2 + C3SP2 + C1SP3 + C3SP3 + C4SP3 + SCH.7 + \n",
       "    SC.3 + VC.3 + SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + \n",
       "    n5Ring + n6Ring + nF9Ring + nF10Ring + nHeteroRing + n6HeteroRing + \n",
       "    VE3_D + VR1_D, data = mydata_1)\n",
       "\n",
       "Residuals:\n",
       "    Min      1Q  Median      3Q     Max \n",
       "-4.5963 -0.6207  0.0841  0.6872  3.6562 \n",
       "\n",
       "Coefficients:\n",
       "               Estimate Std. Error t value Pr(>|t|)    \n",
       "(Intercept)  -3.792e+00  5.335e-01  -7.107 1.28e-12 ***\n",
       "naAromAtom   -1.505e-01  1.359e-02 -11.071  < 2e-16 ***\n",
       "nAtom         1.500e-02  2.337e-03   6.418 1.46e-10 ***\n",
       "nN            1.356e-01  1.773e-02   7.649 2.26e-14 ***\n",
       "nCl           1.367e-01  3.337e-02   4.097 4.23e-05 ***\n",
       "BCUTw.1h     -1.037e-02  1.841e-03  -5.635 1.81e-08 ***\n",
       "BCUTp.1l     -6.542e-02  2.615e-02  -2.502 0.012378 *  \n",
       "BCUTp.1h      1.289e-01  1.738e-02   7.417 1.31e-13 ***\n",
       "nBondsD      -2.344e-01  2.326e-02 -10.079  < 2e-16 ***\n",
       "SpMax1_Bhs    9.330e-02  5.476e-02   1.704 0.088472 .  \n",
       "SpMax2_Bhs    3.282e-01  4.852e-02   6.764 1.43e-11 ***\n",
       "C2SP1         3.161e-01  2.969e-02  10.647  < 2e-16 ***\n",
       "C1SP2         1.706e-01  1.859e-02   9.178  < 2e-16 ***\n",
       "C2SP2         1.562e-01  1.512e-02  10.334  < 2e-16 ***\n",
       "C3SP2         3.067e-01  1.949e-02  15.739  < 2e-16 ***\n",
       "C1SP3        -6.338e-02  9.981e-03  -6.350 2.27e-10 ***\n",
       "C3SP3        -4.746e-02  2.241e-02  -2.117 0.034260 *  \n",
       "C4SP3        -1.641e-01  4.890e-02  -3.356 0.000796 ***\n",
       "SCH.7        -4.794e-01  4.760e-02 -10.071  < 2e-16 ***\n",
       "SC.3         -1.957e-01  3.970e-02  -4.929 8.41e-07 ***\n",
       "VC.3          5.498e-01  5.996e-02   9.169  < 2e-16 ***\n",
       "SPC.4         5.038e-02  1.995e-02   2.525 0.011578 *  \n",
       "MIC0          5.565e-02  1.003e-02   5.551 2.92e-08 ***\n",
       "nAtomLAC      1.801e-02  1.097e-02   1.642 0.100661    \n",
       "piPC6         9.523e-01  8.490e-02  11.217  < 2e-16 ***\n",
       "R_TpiPCTPC   -9.150e-02  9.754e-03  -9.381  < 2e-16 ***\n",
       "n5Ring        4.201e-01  3.778e-02  11.122  < 2e-16 ***\n",
       "n6Ring       -3.037e-01  4.069e-02  -7.464 9.29e-14 ***\n",
       "nF9Ring      -6.803e-02  3.553e-02  -1.915 0.055546 .  \n",
       "nF10Ring     -8.210e-02  3.384e-02  -2.426 0.015281 *  \n",
       "nHeteroRing  -2.342e-01  3.784e-02  -6.191 6.28e-10 ***\n",
       "n6HeteroRing  6.987e-01  4.860e-02  14.378  < 2e-16 ***\n",
       "VE3_D         3.184e-03  1.601e-03   1.989 0.046691 *  \n",
       "VR1_D         4.103e-08  2.285e-08   1.796 0.072586 .  \n",
       "---\n",
       "Signif. codes:  0 '***' 0.001 '**' 0.01 '*' 0.05 '.' 0.1 ' ' 1\n",
       "\n",
       "Residual standard error: 1.009 on 8155 degrees of freedom\n",
       "Multiple R-squared:  0.3409,\tAdjusted R-squared:  0.3382 \n",
       "F-statistic: 127.8 on 33 and 8155 DF,  p-value: < 2.2e-16\n"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "summary(model_1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "completed-accountability",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "\n",
       "Call:\n",
       "lm(formula = class_label ~ naAromAtom + nAtom + nN + nO + nS + \n",
       "    nF + BCUTw.1h + BCUTp.1l + nBondsD + SpMax1_Bhs + SpMax2_Bhs + \n",
       "    C2SP1 + C1SP2 + C2SP2 + C3SP2 + C1SP3 + C4SP3 + SCH.7 + VC.3 + \n",
       "    SPC.4 + MIC0 + nAtomLAC + piPC6 + R_TpiPCTPC + n5Ring + n6Ring + \n",
       "    nF9Ring + nF10Ring + nFG12Ring + n6HeteroRing + VE3_D + VR1_D, \n",
       "    data = mydata)\n",
       "\n",
       "Residuals:\n",
       "     Min       1Q   Median       3Q      Max \n",
       "-0.93888 -0.16965 -0.08017  0.04087  1.24101 \n",
       "\n",
       "Coefficients:\n",
       "               Estimate Std. Error t value Pr(>|t|)    \n",
       "(Intercept)   4.152e+00  1.805e-01  23.008  < 2e-16 ***\n",
       "naAromAtom    5.263e-02  5.360e-03   9.819  < 2e-16 ***\n",
       "nAtom        -4.315e-03  9.191e-04  -4.695 2.72e-06 ***\n",
       "nN           -3.391e-02  7.592e-03  -4.466 8.11e-06 ***\n",
       "nO            1.683e-02  6.006e-03   2.803 0.005081 ** \n",
       "nS           -5.383e-02  1.148e-02  -4.689 2.81e-06 ***\n",
       "nF            4.350e-02  6.432e-03   6.762 1.48e-11 ***\n",
       "BCUTw.1h      4.574e-03  6.271e-04   7.295 3.34e-13 ***\n",
       "BCUTp.1l      3.146e-02  9.108e-03   3.455 0.000555 ***\n",
       "nBondsD       9.806e-02  1.038e-02   9.450  < 2e-16 ***\n",
       "SpMax1_Bhs   -8.544e-02  1.957e-02  -4.365 1.29e-05 ***\n",
       "SpMax2_Bhs   -4.374e-02  1.728e-02  -2.531 0.011397 *  \n",
       "C2SP1        -2.598e-02  9.876e-03  -2.630 0.008554 ** \n",
       "C1SP2        -4.222e-02  6.605e-03  -6.392 1.75e-10 ***\n",
       "C2SP2        -4.654e-02  5.636e-03  -8.258  < 2e-16 ***\n",
       "C3SP2        -7.706e-02  7.166e-03 -10.754  < 2e-16 ***\n",
       "C1SP3         1.385e-02  3.120e-03   4.440 9.15e-06 ***\n",
       "C4SP3         2.640e-02  1.489e-02   1.773 0.076304 .  \n",
       "SCH.7         1.134e-01  1.507e-02   7.527 5.89e-14 ***\n",
       "VC.3         -5.406e-02  1.461e-02  -3.701 0.000217 ***\n",
       "SPC.4        -2.268e-02  6.310e-03  -3.594 0.000328 ***\n",
       "MIC0         -2.236e-02  3.376e-03  -6.622 3.83e-11 ***\n",
       "nAtomLAC     -7.042e-03  3.971e-03  -1.773 0.076231 .  \n",
       "piPC6        -3.566e-01  2.834e-02 -12.583  < 2e-16 ***\n",
       "R_TpiPCTPC    2.268e-02  3.346e-03   6.781 1.30e-11 ***\n",
       "n5Ring       -9.109e-02  9.429e-03  -9.661  < 2e-16 ***\n",
       "n6Ring        4.438e-02  1.278e-02   3.473 0.000519 ***\n",
       "nF9Ring       1.215e-01  1.240e-02   9.793  < 2e-16 ***\n",
       "nF10Ring      8.883e-02  1.219e-02   7.287 3.53e-13 ***\n",
       "nFG12Ring     3.850e-02  9.528e-03   4.041 5.39e-05 ***\n",
       "n6HeteroRing -1.044e-01  1.081e-02  -9.660  < 2e-16 ***\n",
       "VE3_D        -2.194e-03  5.708e-04  -3.843 0.000122 ***\n",
       "VR1_D        -2.211e-08  9.760e-09  -2.266 0.023512 *  \n",
       "---\n",
       "Signif. codes:  0 '***' 0.001 '**' 0.01 '*' 0.05 '.' 0.1 ' ' 1\n",
       "\n",
       "Residual standard error: 0.3067 on 6508 degrees of freedom\n",
       "Multiple R-squared:  0.2467,\tAdjusted R-squared:  0.243 \n",
       "F-statistic:  66.6 on 32 and 6508 DF,  p-value: < 2.2e-16\n"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "summary(model_2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "id": "protecting-imperial",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<table>\n",
       "<thead><tr><th scope=col>naAromAtom</th><th scope=col>nAtom</th><th scope=col>nN</th><th scope=col>nO</th><th scope=col>nS</th><th scope=col>nF</th><th scope=col>nCl</th><th scope=col>BCUTw.1h</th><th scope=col>BCUTp.1l</th><th scope=col>BCUTp.1h</th><th scope=col>...</th><th scope=col>n6Ring</th><th scope=col>nFRing</th><th scope=col>nF9Ring</th><th scope=col>nF10Ring</th><th scope=col>nFG12Ring</th><th scope=col>nHeteroRing</th><th scope=col>n6HeteroRing</th><th scope=col>VE3_D</th><th scope=col>VR1_D</th><th scope=col>pIC50</th></tr></thead>\n",
       "<tbody>\n",
       "\t<tr><td>18        </td><td> 67       </td><td>1         </td><td> 1        </td><td>0         </td><td>0         </td><td>0         </td><td>15.99492  </td><td>6.656434  </td><td> 9.900787 </td><td>...       </td><td>5         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td>-17.743103</td><td> 432.6675 </td><td>6.455932  </td></tr>\n",
       "\t<tr><td>24        </td><td> 95       </td><td>3         </td><td> 9        </td><td>0         </td><td>2         </td><td>0         </td><td>18.99942  </td><td>4.235250  </td><td>10.961280 </td><td>...       </td><td>4         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>-11.027942</td><td> 676.2296 </td><td>6.920819  </td></tr>\n",
       "\t<tr><td>12        </td><td> 89       </td><td>5         </td><td> 5        </td><td>0         </td><td>1         </td><td>0         </td><td>18.99841  </td><td>4.603146  </td><td>10.979270 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>1         </td><td>1         </td><td> -9.084889</td><td> 509.7220 </td><td>5.946922  </td></tr>\n",
       "\t<tr><td>12        </td><td> 89       </td><td>5         </td><td> 5        </td><td>0         </td><td>0         </td><td>0         </td><td>15.99897  </td><td>4.878313  </td><td>10.980692 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>1         </td><td>1         </td><td> -9.316617</td><td> 463.9137 </td><td>5.759451  </td></tr>\n",
       "\t<tr><td>18        </td><td>101       </td><td>3         </td><td> 9        </td><td>0         </td><td>2         </td><td>0         </td><td>18.99942  </td><td>4.235268  </td><td>10.961845 </td><td>...       </td><td>4         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>-11.027942</td><td> 676.2296 </td><td>6.920819  </td></tr>\n",
       "\t<tr><td>18        </td><td>101       </td><td>3         </td><td> 9        </td><td>0         </td><td>2         </td><td>0         </td><td>18.99942  </td><td>4.235268  </td><td>10.961845 </td><td>...       </td><td>4         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>-11.027942</td><td> 676.2296 </td><td>5.000000  </td></tr>\n",
       "\t<tr><td>10        </td><td> 96       </td><td>3         </td><td> 9        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00301  </td><td>4.686416  </td><td>10.635948 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>0         </td><td>0         </td><td>-22.814477</td><td> 664.5215 </td><td>3.853872  </td></tr>\n",
       "\t<tr><td>12        </td><td> 34       </td><td>0         </td><td> 7        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00166  </td><td>4.920514  </td><td>10.020703 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -4.615264</td><td> 244.0890 </td><td>4.455932  </td></tr>\n",
       "\t<tr><td>12        </td><td> 36       </td><td>0         </td><td> 7        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00094  </td><td>5.000686  </td><td> 9.999018 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -7.001087</td><td> 229.6064 </td><td>5.619789  </td></tr>\n",
       "\t<tr><td>12        </td><td> 36       </td><td>0         </td><td> 7        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00094  </td><td>5.000686  </td><td> 9.999018 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -7.001087</td><td> 229.6064 </td><td>5.602060  </td></tr>\n",
       "\t<tr><td>18        </td><td> 50       </td><td>0         </td><td>10        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00397  </td><td>4.941953  </td><td>10.707733 </td><td>...       </td><td>4         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -5.788664</td><td> 288.9839 </td><td>5.221849  </td></tr>\n",
       "\t<tr><td>12        </td><td> 34       </td><td>0         </td><td> 7        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00166  </td><td>4.920514  </td><td>10.020703 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -4.615264</td><td> 244.0890 </td><td>4.522879  </td></tr>\n",
       "\t<tr><td>12        </td><td> 35       </td><td>0         </td><td> 6        </td><td>0         </td><td>0         </td><td>0         </td><td>15.99994  </td><td>4.917999  </td><td> 9.940203 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -5.190865</td><td> 244.6898 </td><td>4.552842  </td></tr>\n",
       "\t<tr><td>18        </td><td> 50       </td><td>0         </td><td>10        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00397  </td><td>4.941953  </td><td>10.707733 </td><td>...       </td><td>4         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -5.788664</td><td> 288.9839 </td><td>5.346787  </td></tr>\n",
       "\t<tr><td>12        </td><td> 35       </td><td>0         </td><td> 6        </td><td>0         </td><td>0         </td><td>0         </td><td>15.99994  </td><td>4.917999  </td><td> 9.940203 </td><td>...       </td><td>3         </td><td>1         </td><td>0         </td><td>1         </td><td>0         </td><td>1         </td><td>1         </td><td> -5.190865</td><td> 244.6898 </td><td>4.638272  </td></tr>\n",
       "\t<tr><td>12        </td><td> 89       </td><td>3         </td><td> 6        </td><td>0         </td><td>2         </td><td>0         </td><td>18.99942  </td><td>3.728303  </td><td>11.114282 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.923275</td><td>1092.2419 </td><td>6.397940  </td></tr>\n",
       "\t<tr><td>12        </td><td> 83       </td><td>3         </td><td> 6        </td><td>0         </td><td>2         </td><td>0         </td><td>18.99942  </td><td>3.748014  </td><td>11.109235 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>-20.155381</td><td> 616.5152 </td><td>5.552842  </td></tr>\n",
       "\t<tr><td> 0        </td><td> 93       </td><td>4         </td><td> 5        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>4.406911  </td><td>11.261927 </td><td>...       </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>-12.422934</td><td> 438.2015 </td><td>5.739929  </td></tr>\n",
       "\t<tr><td>12        </td><td> 68       </td><td>5         </td><td> 3        </td><td>0         </td><td>6         </td><td>0         </td><td>19.00384  </td><td>3.649764  </td><td>10.648702 </td><td>...       </td><td>3         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>1         </td><td>1         </td><td> -6.252305</td><td>1063.5234 </td><td>7.238072  </td></tr>\n",
       "\t<tr><td>11        </td><td> 35       </td><td>4         </td><td> 2        </td><td>2         </td><td>0         </td><td>0         </td><td>31.97307  </td><td>4.598134  </td><td>10.829445 </td><td>...       </td><td>1         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>1         </td><td>0         </td><td> -5.153389</td><td> 439.2218 </td><td>7.602060  </td></tr>\n",
       "\t<tr><td>12        </td><td> 56       </td><td>4         </td><td> 3        </td><td>0         </td><td>0         </td><td>1         </td><td>34.96885  </td><td>4.742800  </td><td>10.599180 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -9.140419</td><td> 331.6382 </td><td>7.013228  </td></tr>\n",
       "\t<tr><td> 6        </td><td>109       </td><td>6         </td><td> 7        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00100  </td><td>4.883969  </td><td>11.193325 </td><td>...       </td><td>1         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>2         </td><td>1         </td><td> -7.792675</td><td> 714.5539 </td><td>7.187087  </td></tr>\n",
       "\t<tr><td> 6        </td><td>106       </td><td>6         </td><td> 7        </td><td>0         </td><td>0         </td><td>0         </td><td>16.00100  </td><td>4.844674  </td><td>11.114721 </td><td>...       </td><td>1         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>2         </td><td>1         </td><td> -8.399319</td><td> 684.4409 </td><td>6.585027  </td></tr>\n",
       "\t<tr><td>12        </td><td> 70       </td><td>3         </td><td> 5        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>5.495148  </td><td>11.775436 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.129935</td><td> 439.2667 </td><td>6.619789  </td></tr>\n",
       "\t<tr><td>12        </td><td> 70       </td><td>3         </td><td> 4        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97268  </td><td>5.766209  </td><td>11.770358 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -9.420811</td><td> 840.4096 </td><td>6.136677  </td></tr>\n",
       "\t<tr><td>12        </td><td> 74       </td><td>3         </td><td> 5        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>5.761105  </td><td>11.808688 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.308109</td><td> 520.6521 </td><td>6.744727  </td></tr>\n",
       "\t<tr><td>12        </td><td> 70       </td><td>3         </td><td> 4        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97268  </td><td>5.766209  </td><td>11.770358 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -9.420811</td><td> 840.4096 </td><td>7.455932  </td></tr>\n",
       "\t<tr><td>12        </td><td> 66       </td><td>4         </td><td> 5        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>5.097029  </td><td>11.725669 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.482207</td><td> 356.8786 </td><td>6.008774  </td></tr>\n",
       "\t<tr><td>12        </td><td> 72       </td><td>3         </td><td> 4        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97268  </td><td>5.755662  </td><td>11.749264 </td><td>...       </td><td>2         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -9.420811</td><td> 840.4096 </td><td>6.376751  </td></tr>\n",
       "\t<tr><td>12        </td><td> 77       </td><td>3         </td><td> 5        </td><td>1         </td><td>0         </td><td>0         </td><td>31.97207  </td><td>5.791026  </td><td>11.820025 </td><td>...       </td><td>3         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td>0         </td><td> -7.877487</td><td> 407.3345 </td><td>6.346787  </td></tr>\n",
       "\t<tr><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>   </td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td><td>...</td></tr>\n",
       "\t<tr><td>12          </td><td> 44         </td><td>1           </td><td> 1          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99492    </td><td>6.665938    </td><td> 9.848635   </td><td>...         </td><td>3           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>1           </td><td>1           </td><td>  -4.137462 </td><td>1.842386e+02</td><td>4.863279    </td></tr>\n",
       "\t<tr><td>12          </td><td> 55         </td><td>2           </td><td> 1          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99492    </td><td>5.958842    </td><td>10.839729   </td><td>...         </td><td>3           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>1           </td><td>1           </td><td>  -3.754187 </td><td>2.967804e+02</td><td>5.920819    </td></tr>\n",
       "\t<tr><td>12          </td><td> 59         </td><td>3           </td><td> 0          </td><td>0           </td><td>0           </td><td>0           </td><td>14.00953    </td><td>5.949098    </td><td>10.764052   </td><td>...         </td><td>3           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>1           </td><td>1           </td><td>  -3.794000 </td><td>2.844742e+02</td><td>5.443697    </td></tr>\n",
       "\t<tr><td>11          </td><td> 79         </td><td>5           </td><td> 1          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99492    </td><td>5.804611    </td><td>10.132326   </td><td>...         </td><td>3           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>3           </td><td>2           </td><td>  -6.000797 </td><td>5.110051e+02</td><td>5.187087    </td></tr>\n",
       "\t<tr><td> 6          </td><td>127         </td><td>8           </td><td>14          </td><td>0           </td><td>0           </td><td>0           </td><td>16.00812    </td><td>3.817541    </td><td>10.806786   </td><td>...         </td><td>1           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td>0           </td><td> -19.331455 </td><td>9.202038e+02</td><td>7.229148    </td></tr>\n",
       "\t<tr><td>24          </td><td> 48         </td><td>5           </td><td> 2          </td><td>0           </td><td>2           </td><td>0           </td><td>18.99941    </td><td>4.119366    </td><td>12.774595   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>-114.474055 </td><td>1.000020e+07</td><td>9.036212    </td></tr>\n",
       "\t<tr><td>18          </td><td> 39         </td><td>4           </td><td> 2          </td><td>0           </td><td>1           </td><td>1           </td><td>34.96938    </td><td>4.138935    </td><td>12.631203   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.896620 </td><td>2.668486e+02</td><td>7.142668    </td></tr>\n",
       "\t<tr><td>18          </td><td> 39         </td><td>4           </td><td> 2          </td><td>0           </td><td>1           </td><td>1           </td><td>34.96938    </td><td>4.222310    </td><td>12.641625   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.896620 </td><td>2.668486e+02</td><td>6.494850    </td></tr>\n",
       "\t<tr><td>18          </td><td> 44         </td><td>4           </td><td> 2          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.125069    </td><td>12.673401   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.513799 </td><td>3.546022e+02</td><td>7.886057    </td></tr>\n",
       "\t<tr><td>18          </td><td> 43         </td><td>5           </td><td> 3          </td><td>0           </td><td>0           </td><td>2           </td><td>34.97016    </td><td>5.262839    </td><td>12.581092   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.209592 </td><td>3.246260e+02</td><td>7.677781    </td></tr>\n",
       "\t<tr><td>18          </td><td> 56         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.125397    </td><td>12.842746   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -6.752213 </td><td>7.384175e+02</td><td>9.508638    </td></tr>\n",
       "\t<tr><td>18          </td><td> 56         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.125373    </td><td>12.830449   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -6.752213 </td><td>7.384175e+02</td><td>9.337242    </td></tr>\n",
       "\t<tr><td>24          </td><td> 53         </td><td>5           </td><td> 2          </td><td>0           </td><td>1           </td><td>0           </td><td>18.99841    </td><td>4.119742    </td><td>12.816793   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -7.820949 </td><td>5.656604e+02</td><td>9.366532    </td></tr>\n",
       "\t<tr><td>18          </td><td> 60         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.732930    </td><td>12.846903   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -5.054996 </td><td>4.711580e+02</td><td>8.744727    </td></tr>\n",
       "\t<tr><td>18          </td><td> 57         </td><td>4           </td><td> 4          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99795    </td><td>3.952197    </td><td>12.843665   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -5.512720 </td><td>5.396478e+02</td><td>9.236572    </td></tr>\n",
       "\t<tr><td>18          </td><td> 64         </td><td>4           </td><td> 4          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99795    </td><td>5.234212    </td><td>12.850008   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>6           </td><td>4           </td><td>  -4.839005 </td><td>9.629266e+02</td><td>8.259637    </td></tr>\n",
       "\t<tr><td>18          </td><td> 47         </td><td>5           </td><td> 4          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>4.868858    </td><td>12.473999   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.441780 </td><td>3.471782e+02</td><td>8.124939    </td></tr>\n",
       "\t<tr><td>18          </td><td> 46         </td><td>5           </td><td> 3          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.261475    </td><td>12.493780   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.209592 </td><td>3.246260e+02</td><td>7.508638    </td></tr>\n",
       "\t<tr><td>18          </td><td> 50         </td><td>5           </td><td> 3          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.263552    </td><td>12.626780   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.622033 </td><td>4.849962e+02</td><td>8.443697    </td></tr>\n",
       "\t<tr><td>18          </td><td> 57         </td><td>5           </td><td> 4          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.265130    </td><td>12.727844   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -4.999236 </td><td>4.704072e+02</td><td>9.244125    </td></tr>\n",
       "\t<tr><td>18          </td><td> 55         </td><td>5           </td><td> 4          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.265291    </td><td>12.738141   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -4.999236 </td><td>4.704072e+02</td><td>9.207608    </td></tr>\n",
       "\t<tr><td>24          </td><td> 48         </td><td>5           </td><td> 2          </td><td>0           </td><td>2           </td><td>0           </td><td>18.99941    </td><td>4.119366    </td><td>12.774595   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>-114.474055 </td><td>1.000020e+07</td><td>7.677781    </td></tr>\n",
       "\t<tr><td>18          </td><td> 39         </td><td>4           </td><td> 2          </td><td>0           </td><td>1           </td><td>1           </td><td>34.96938    </td><td>4.138935    </td><td>12.631203   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.896620 </td><td>2.668486e+02</td><td>6.080922    </td></tr>\n",
       "\t<tr><td>18          </td><td> 39         </td><td>4           </td><td> 2          </td><td>0           </td><td>1           </td><td>1           </td><td>34.96938    </td><td>4.222310    </td><td>12.641625   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.896620 </td><td>2.668486e+02</td><td>5.327902    </td></tr>\n",
       "\t<tr><td>18          </td><td> 44         </td><td>4           </td><td> 2          </td><td>0           </td><td>0           </td><td>1           </td><td>34.96938    </td><td>5.125069    </td><td>12.673401   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.513799 </td><td>3.546022e+02</td><td>6.920819    </td></tr>\n",
       "\t<tr><td>18          </td><td> 43         </td><td>5           </td><td> 3          </td><td>0           </td><td>0           </td><td>2           </td><td>34.97016    </td><td>5.262839    </td><td>12.581092   </td><td>...         </td><td>4           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>4           </td><td>3           </td><td>  -3.209592 </td><td>3.246260e+02</td><td>6.721246    </td></tr>\n",
       "\t<tr><td>18          </td><td> 56         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.125397    </td><td>12.842746   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -6.752213 </td><td>7.384175e+02</td><td>8.920819    </td></tr>\n",
       "\t<tr><td>18          </td><td> 56         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.125373    </td><td>12.830449   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -6.752213 </td><td>7.384175e+02</td><td>8.657577    </td></tr>\n",
       "\t<tr><td>24          </td><td> 53         </td><td>5           </td><td> 2          </td><td>0           </td><td>1           </td><td>0           </td><td>18.99841    </td><td>4.119742    </td><td>12.816793   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -7.820949 </td><td>5.656604e+02</td><td>8.387216    </td></tr>\n",
       "\t<tr><td>18          </td><td> 60         </td><td>4           </td><td> 3          </td><td>0           </td><td>0           </td><td>0           </td><td>15.99694    </td><td>5.732930    </td><td>12.846903   </td><td>...         </td><td>5           </td><td>3           </td><td>0           </td><td>2           </td><td>1           </td><td>5           </td><td>4           </td><td>  -5.054996 </td><td>4.711580e+02</td><td>7.060481    </td></tr>\n",
       "</tbody>\n",
       "</table>\n"
      ],
      "text/latex": [
       "\\begin{tabular}{r|lllllllllllllllllllllllllllllllllllllll}\n",
       " naAromAtom & nAtom & nN & nO & nS & nF & nCl & BCUTw.1h & BCUTp.1l & BCUTp.1h & ... & n6Ring & nFRing & nF9Ring & nF10Ring & nFG12Ring & nHeteroRing & n6HeteroRing & VE3\\_D & VR1\\_D & pIC50\\\\\n",
       "\\hline\n",
       "\t 18         &  67        & 1          &  1         & 0          & 0          & 0          & 15.99492   & 6.656434   &  9.900787  & ...        & 5          & 1          & 0          & 1          & 0          & 1          & 1          & -17.743103 &  432.6675  & 6.455932  \\\\\n",
       "\t 24         &  95        & 3          &  9         & 0          & 2          & 0          & 18.99942   & 4.235250   & 10.961280  & ...        & 4          & 0          & 0          & 0          & 0          & 0          & 0          & -11.027942 &  676.2296  & 6.920819  \\\\\n",
       "\t 12         &  89        & 5          &  5         & 0          & 1          & 0          & 18.99841   & 4.603146   & 10.979270  & ...        & 2          & 0          & 0          & 0          & 0          & 1          & 1          &  -9.084889 &  509.7220  & 5.946922  \\\\\n",
       "\t 12         &  89        & 5          &  5         & 0          & 0          & 0          & 15.99897   & 4.878313   & 10.980692  & ...        & 2          & 0          & 0          & 0          & 0          & 1          & 1          &  -9.316617 &  463.9137  & 5.759451  \\\\\n",
       "\t 18         & 101        & 3          &  9         & 0          & 2          & 0          & 18.99942   & 4.235268   & 10.961845  & ...        & 4          & 0          & 0          & 0          & 0          & 0          & 0          & -11.027942 &  676.2296  & 6.920819  \\\\\n",
       "\t 18         & 101        & 3          &  9         & 0          & 2          & 0          & 18.99942   & 4.235268   & 10.961845  & ...        & 4          & 0          & 0          & 0          & 0          & 0          & 0          & -11.027942 &  676.2296  & 5.000000  \\\\\n",
       "\t 10         &  96        & 3          &  9         & 0          & 0          & 0          & 16.00301   & 4.686416   & 10.635948  & ...        & 3          & 1          & 0          & 1          & 0          & 0          & 0          & -22.814477 &  664.5215  & 3.853872  \\\\\n",
       "\t 12         &  34        & 0          &  7         & 0          & 0          & 0          & 16.00166   & 4.920514   & 10.020703  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -4.615264 &  244.0890  & 4.455932  \\\\\n",
       "\t 12         &  36        & 0          &  7         & 0          & 0          & 0          & 16.00094   & 5.000686   &  9.999018  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -7.001087 &  229.6064  & 5.619789  \\\\\n",
       "\t 12         &  36        & 0          &  7         & 0          & 0          & 0          & 16.00094   & 5.000686   &  9.999018  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -7.001087 &  229.6064  & 5.602060  \\\\\n",
       "\t 18         &  50        & 0          & 10         & 0          & 0          & 0          & 16.00397   & 4.941953   & 10.707733  & ...        & 4          & 1          & 0          & 1          & 0          & 1          & 1          &  -5.788664 &  288.9839  & 5.221849  \\\\\n",
       "\t 12         &  34        & 0          &  7         & 0          & 0          & 0          & 16.00166   & 4.920514   & 10.020703  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -4.615264 &  244.0890  & 4.522879  \\\\\n",
       "\t 12         &  35        & 0          &  6         & 0          & 0          & 0          & 15.99994   & 4.917999   &  9.940203  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -5.190865 &  244.6898  & 4.552842  \\\\\n",
       "\t 18         &  50        & 0          & 10         & 0          & 0          & 0          & 16.00397   & 4.941953   & 10.707733  & ...        & 4          & 1          & 0          & 1          & 0          & 1          & 1          &  -5.788664 &  288.9839  & 5.346787  \\\\\n",
       "\t 12         &  35        & 0          &  6         & 0          & 0          & 0          & 15.99994   & 4.917999   &  9.940203  & ...        & 3          & 1          & 0          & 1          & 0          & 1          & 1          &  -5.190865 &  244.6898  & 4.638272  \\\\\n",
       "\t 12         &  89        & 3          &  6         & 0          & 2          & 0          & 18.99942   & 3.728303   & 11.114282  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.923275 & 1092.2419  & 6.397940  \\\\\n",
       "\t 12         &  83        & 3          &  6         & 0          & 2          & 0          & 18.99942   & 3.748014   & 11.109235  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          & -20.155381 &  616.5152  & 5.552842  \\\\\n",
       "\t  0         &  93        & 4          &  5         & 1          & 0          & 0          & 31.97207   & 4.406911   & 11.261927  & ...        & 0          & 0          & 0          & 0          & 0          & 0          & 0          & -12.422934 &  438.2015  & 5.739929  \\\\\n",
       "\t 12         &  68        & 5          &  3         & 0          & 6          & 0          & 19.00384   & 3.649764   & 10.648702  & ...        & 3          & 0          & 0          & 0          & 0          & 1          & 1          &  -6.252305 & 1063.5234  & 7.238072  \\\\\n",
       "\t 11         &  35        & 4          &  2         & 2          & 0          & 0          & 31.97307   & 4.598134   & 10.829445  & ...        & 1          & 0          & 0          & 0          & 0          & 1          & 0          &  -5.153389 &  439.2218  & 7.602060  \\\\\n",
       "\t 12         &  56        & 4          &  3         & 0          & 0          & 1          & 34.96885   & 4.742800   & 10.599180  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -9.140419 &  331.6382  & 7.013228  \\\\\n",
       "\t  6         & 109        & 6          &  7         & 0          & 0          & 0          & 16.00100   & 4.883969   & 11.193325  & ...        & 1          & 0          & 0          & 0          & 0          & 2          & 1          &  -7.792675 &  714.5539  & 7.187087  \\\\\n",
       "\t  6         & 106        & 6          &  7         & 0          & 0          & 0          & 16.00100   & 4.844674   & 11.114721  & ...        & 1          & 0          & 0          & 0          & 0          & 2          & 1          &  -8.399319 &  684.4409  & 6.585027  \\\\\n",
       "\t 12         &  70        & 3          &  5         & 1          & 0          & 0          & 31.97207   & 5.495148   & 11.775436  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.129935 &  439.2667  & 6.619789  \\\\\n",
       "\t 12         &  70        & 3          &  4         & 1          & 0          & 0          & 31.97268   & 5.766209   & 11.770358  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -9.420811 &  840.4096  & 6.136677  \\\\\n",
       "\t 12         &  74        & 3          &  5         & 1          & 0          & 0          & 31.97207   & 5.761105   & 11.808688  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.308109 &  520.6521  & 6.744727  \\\\\n",
       "\t 12         &  70        & 3          &  4         & 1          & 0          & 0          & 31.97268   & 5.766209   & 11.770358  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -9.420811 &  840.4096  & 7.455932  \\\\\n",
       "\t 12         &  66        & 4          &  5         & 1          & 0          & 0          & 31.97207   & 5.097029   & 11.725669  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.482207 &  356.8786  & 6.008774  \\\\\n",
       "\t 12         &  72        & 3          &  4         & 1          & 0          & 0          & 31.97268   & 5.755662   & 11.749264  & ...        & 2          & 0          & 0          & 0          & 0          & 0          & 0          &  -9.420811 &  840.4096  & 6.376751  \\\\\n",
       "\t 12         &  77        & 3          &  5         & 1          & 0          & 0          & 31.97207   & 5.791026   & 11.820025  & ...        & 3          & 0          & 0          & 0          & 0          & 0          & 0          &  -7.877487 &  407.3345  & 6.346787  \\\\\n",
       "\t ... & ... & ... & ... & ... & ... & ... & ... & ... & ... &     & ... & ... & ... & ... & ... & ... & ... & ... & ... & ...\\\\\n",
       "\t 12           &  44          & 1            &  1           & 0            & 0            & 0            & 15.99492     & 6.665938     &  9.848635    & ...          & 3            & 0            & 0            & 0            & 0            & 1            & 1            &   -4.137462  & 1.842386e+02 & 4.863279    \\\\\n",
       "\t 12           &  55          & 2            &  1           & 0            & 0            & 0            & 15.99492     & 5.958842     & 10.839729    & ...          & 3            & 0            & 0            & 0            & 0            & 1            & 1            &   -3.754187  & 2.967804e+02 & 5.920819    \\\\\n",
       "\t 12           &  59          & 3            &  0           & 0            & 0            & 0            & 14.00953     & 5.949098     & 10.764052    & ...          & 3            & 0            & 0            & 0            & 0            & 1            & 1            &   -3.794000  & 2.844742e+02 & 5.443697    \\\\\n",
       "\t 11           &  79          & 5            &  1           & 0            & 0            & 0            & 15.99492     & 5.804611     & 10.132326    & ...          & 3            & 0            & 0            & 0            & 0            & 3            & 2            &   -6.000797  & 5.110051e+02 & 5.187087    \\\\\n",
       "\t  6           & 127          & 8            & 14           & 0            & 0            & 0            & 16.00812     & 3.817541     & 10.806786    & ...          & 1            & 0            & 0            & 0            & 0            & 0            & 0            &  -19.331455  & 9.202038e+02 & 7.229148    \\\\\n",
       "\t 24           &  48          & 5            &  2           & 0            & 2            & 0            & 18.99941     & 4.119366     & 12.774595    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            & -114.474055  & 1.000020e+07 & 9.036212    \\\\\n",
       "\t 18           &  39          & 4            &  2           & 0            & 1            & 1            & 34.96938     & 4.138935     & 12.631203    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.896620  & 2.668486e+02 & 7.142668    \\\\\n",
       "\t 18           &  39          & 4            &  2           & 0            & 1            & 1            & 34.96938     & 4.222310     & 12.641625    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.896620  & 2.668486e+02 & 6.494850    \\\\\n",
       "\t 18           &  44          & 4            &  2           & 0            & 0            & 1            & 34.96938     & 5.125069     & 12.673401    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.513799  & 3.546022e+02 & 7.886057    \\\\\n",
       "\t 18           &  43          & 5            &  3           & 0            & 0            & 2            & 34.97016     & 5.262839     & 12.581092    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.209592  & 3.246260e+02 & 7.677781    \\\\\n",
       "\t 18           &  56          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.125397     & 12.842746    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -6.752213  & 7.384175e+02 & 9.508638    \\\\\n",
       "\t 18           &  56          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.125373     & 12.830449    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -6.752213  & 7.384175e+02 & 9.337242    \\\\\n",
       "\t 24           &  53          & 5            &  2           & 0            & 1            & 0            & 18.99841     & 4.119742     & 12.816793    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -7.820949  & 5.656604e+02 & 9.366532    \\\\\n",
       "\t 18           &  60          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.732930     & 12.846903    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -5.054996  & 4.711580e+02 & 8.744727    \\\\\n",
       "\t 18           &  57          & 4            &  4           & 0            & 0            & 0            & 15.99795     & 3.952197     & 12.843665    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -5.512720  & 5.396478e+02 & 9.236572    \\\\\n",
       "\t 18           &  64          & 4            &  4           & 0            & 0            & 0            & 15.99795     & 5.234212     & 12.850008    & ...          & 5            & 3            & 0            & 2            & 1            & 6            & 4            &   -4.839005  & 9.629266e+02 & 8.259637    \\\\\n",
       "\t 18           &  47          & 5            &  4           & 0            & 0            & 1            & 34.96938     & 4.868858     & 12.473999    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.441780  & 3.471782e+02 & 8.124939    \\\\\n",
       "\t 18           &  46          & 5            &  3           & 0            & 0            & 1            & 34.96938     & 5.261475     & 12.493780    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.209592  & 3.246260e+02 & 7.508638    \\\\\n",
       "\t 18           &  50          & 5            &  3           & 0            & 0            & 1            & 34.96938     & 5.263552     & 12.626780    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.622033  & 4.849962e+02 & 8.443697    \\\\\n",
       "\t 18           &  57          & 5            &  4           & 0            & 0            & 1            & 34.96938     & 5.265130     & 12.727844    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -4.999236  & 4.704072e+02 & 9.244125    \\\\\n",
       "\t 18           &  55          & 5            &  4           & 0            & 0            & 1            & 34.96938     & 5.265291     & 12.738141    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -4.999236  & 4.704072e+02 & 9.207608    \\\\\n",
       "\t 24           &  48          & 5            &  2           & 0            & 2            & 0            & 18.99941     & 4.119366     & 12.774595    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            & -114.474055  & 1.000020e+07 & 7.677781    \\\\\n",
       "\t 18           &  39          & 4            &  2           & 0            & 1            & 1            & 34.96938     & 4.138935     & 12.631203    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.896620  & 2.668486e+02 & 6.080922    \\\\\n",
       "\t 18           &  39          & 4            &  2           & 0            & 1            & 1            & 34.96938     & 4.222310     & 12.641625    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.896620  & 2.668486e+02 & 5.327902    \\\\\n",
       "\t 18           &  44          & 4            &  2           & 0            & 0            & 1            & 34.96938     & 5.125069     & 12.673401    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.513799  & 3.546022e+02 & 6.920819    \\\\\n",
       "\t 18           &  43          & 5            &  3           & 0            & 0            & 2            & 34.97016     & 5.262839     & 12.581092    & ...          & 4            & 3            & 0            & 2            & 1            & 4            & 3            &   -3.209592  & 3.246260e+02 & 6.721246    \\\\\n",
       "\t 18           &  56          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.125397     & 12.842746    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -6.752213  & 7.384175e+02 & 8.920819    \\\\\n",
       "\t 18           &  56          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.125373     & 12.830449    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -6.752213  & 7.384175e+02 & 8.657577    \\\\\n",
       "\t 24           &  53          & 5            &  2           & 0            & 1            & 0            & 18.99841     & 4.119742     & 12.816793    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -7.820949  & 5.656604e+02 & 8.387216    \\\\\n",
       "\t 18           &  60          & 4            &  3           & 0            & 0            & 0            & 15.99694     & 5.732930     & 12.846903    & ...          & 5            & 3            & 0            & 2            & 1            & 5            & 4            &   -5.054996  & 4.711580e+02 & 7.060481    \\\\\n",
       "\\end{tabular}\n"
      ],
      "text/markdown": [
       "\n",
       "| naAromAtom | nAtom | nN | nO | nS | nF | nCl | BCUTw.1h | BCUTp.1l | BCUTp.1h | ... | n6Ring | nFRing | nF9Ring | nF10Ring | nFG12Ring | nHeteroRing | n6HeteroRing | VE3_D | VR1_D | pIC50 |\n",
       "|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|\n",
       "| 18         |  67        | 1          |  1         | 0          | 0          | 0          | 15.99492   | 6.656434   |  9.900787  | ...        | 5          | 1          | 0          | 1          | 0          | 1          | 1          | -17.743103 |  432.6675  | 6.455932   |\n",
       "| 24         |  95        | 3          |  9         | 0          | 2          | 0          | 18.99942   | 4.235250   | 10.961280  | ...        | 4          | 0          | 0          | 0          | 0          | 0          | 0          | -11.027942 |  676.2296  | 6.920819   |\n",
       "| 12         |  89        | 5          |  5         | 0          | 1          | 0          | 18.99841   | 4.603146   | 10.979270  | ...        | 2          | 0          | 0          | 0          | 0          | 1          | 1          |  -9.084889 |  509.7220  | 5.946922   |\n",
       "| 12         |  89        | 5          |  5         | 0          | 0          | 0          | 15.99897   | 4.878313   | 10.980692  | ...        | 2          | 0          | 0          | 0          | 0          | 1          | 1          |  -9.316617 |  463.9137  | 5.759451   |\n",
       "| 18         | 101        | 3          |  9         | 0          | 2          | 0          | 18.99942   | 4.235268   | 10.961845  | ...        | 4          | 0          | 0          | 0          | 0          | 0          | 0          | -11.027942 |  676.2296  | 6.920819   |\n",
       "| 18         | 101        | 3          |  9         | 0          | 2          | 0          | 18.99942   | 4.235268   | 10.961845  | ...        | 4          | 0          | 0          | 0          | 0          | 0          | 0          | -11.027942 |  676.2296  | 5.000000   |\n",
       "| 10         |  96        | 3          |  9         | 0          | 0          | 0          | 16.00301   | 4.686416   | 10.635948  | ...        | 3          | 1          | 0          | 1          | 0          | 0          | 0          | -22.814477 |  664.5215  | 3.853872   |\n",
       "| 12         |  34        | 0          |  7         | 0          | 0          | 0          | 16.00166   | 4.920514   | 10.020703  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -4.615264 |  244.0890  | 4.455932   |\n",
       "| 12         |  36        | 0          |  7         | 0          | 0          | 0          | 16.00094   | 5.000686   |  9.999018  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -7.001087 |  229.6064  | 5.619789   |\n",
       "| 12         |  36        | 0          |  7         | 0          | 0          | 0          | 16.00094   | 5.000686   |  9.999018  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -7.001087 |  229.6064  | 5.602060   |\n",
       "| 18         |  50        | 0          | 10         | 0          | 0          | 0          | 16.00397   | 4.941953   | 10.707733  | ...        | 4          | 1          | 0          | 1          | 0          | 1          | 1          |  -5.788664 |  288.9839  | 5.221849   |\n",
       "| 12         |  34        | 0          |  7         | 0          | 0          | 0          | 16.00166   | 4.920514   | 10.020703  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -4.615264 |  244.0890  | 4.522879   |\n",
       "| 12         |  35        | 0          |  6         | 0          | 0          | 0          | 15.99994   | 4.917999   |  9.940203  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -5.190865 |  244.6898  | 4.552842   |\n",
       "| 18         |  50        | 0          | 10         | 0          | 0          | 0          | 16.00397   | 4.941953   | 10.707733  | ...        | 4          | 1          | 0          | 1          | 0          | 1          | 1          |  -5.788664 |  288.9839  | 5.346787   |\n",
       "| 12         |  35        | 0          |  6         | 0          | 0          | 0          | 15.99994   | 4.917999   |  9.940203  | ...        | 3          | 1          | 0          | 1          | 0          | 1          | 1          |  -5.190865 |  244.6898  | 4.638272   |\n",
       "| 12         |  89        | 3          |  6         | 0          | 2          | 0          | 18.99942   | 3.728303   | 11.114282  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.923275 | 1092.2419  | 6.397940   |\n",
       "| 12         |  83        | 3          |  6         | 0          | 2          | 0          | 18.99942   | 3.748014   | 11.109235  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          | -20.155381 |  616.5152  | 5.552842   |\n",
       "|  0         |  93        | 4          |  5         | 1          | 0          | 0          | 31.97207   | 4.406911   | 11.261927  | ...        | 0          | 0          | 0          | 0          | 0          | 0          | 0          | -12.422934 |  438.2015  | 5.739929   |\n",
       "| 12         |  68        | 5          |  3         | 0          | 6          | 0          | 19.00384   | 3.649764   | 10.648702  | ...        | 3          | 0          | 0          | 0          | 0          | 1          | 1          |  -6.252305 | 1063.5234  | 7.238072   |\n",
       "| 11         |  35        | 4          |  2         | 2          | 0          | 0          | 31.97307   | 4.598134   | 10.829445  | ...        | 1          | 0          | 0          | 0          | 0          | 1          | 0          |  -5.153389 |  439.2218  | 7.602060   |\n",
       "| 12         |  56        | 4          |  3         | 0          | 0          | 1          | 34.96885   | 4.742800   | 10.599180  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -9.140419 |  331.6382  | 7.013228   |\n",
       "|  6         | 109        | 6          |  7         | 0          | 0          | 0          | 16.00100   | 4.883969   | 11.193325  | ...        | 1          | 0          | 0          | 0          | 0          | 2          | 1          |  -7.792675 |  714.5539  | 7.187087   |\n",
       "|  6         | 106        | 6          |  7         | 0          | 0          | 0          | 16.00100   | 4.844674   | 11.114721  | ...        | 1          | 0          | 0          | 0          | 0          | 2          | 1          |  -8.399319 |  684.4409  | 6.585027   |\n",
       "| 12         |  70        | 3          |  5         | 1          | 0          | 0          | 31.97207   | 5.495148   | 11.775436  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.129935 |  439.2667  | 6.619789   |\n",
       "| 12         |  70        | 3          |  4         | 1          | 0          | 0          | 31.97268   | 5.766209   | 11.770358  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -9.420811 |  840.4096  | 6.136677   |\n",
       "| 12         |  74        | 3          |  5         | 1          | 0          | 0          | 31.97207   | 5.761105   | 11.808688  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.308109 |  520.6521  | 6.744727   |\n",
       "| 12         |  70        | 3          |  4         | 1          | 0          | 0          | 31.97268   | 5.766209   | 11.770358  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -9.420811 |  840.4096  | 7.455932   |\n",
       "| 12         |  66        | 4          |  5         | 1          | 0          | 0          | 31.97207   | 5.097029   | 11.725669  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.482207 |  356.8786  | 6.008774   |\n",
       "| 12         |  72        | 3          |  4         | 1          | 0          | 0          | 31.97268   | 5.755662   | 11.749264  | ...        | 2          | 0          | 0          | 0          | 0          | 0          | 0          |  -9.420811 |  840.4096  | 6.376751   |\n",
       "| 12         |  77        | 3          |  5         | 1          | 0          | 0          | 31.97207   | 5.791026   | 11.820025  | ...        | 3          | 0          | 0          | 0          | 0          | 0          | 0          |  -7.877487 |  407.3345  | 6.346787   |\n",
       "| ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |     | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |\n",
       "| 12           |  44          | 1            |  1           | 0            | 0            | 0            | 15.99492     | 6.665938     |  9.848635    | ...          | 3            | 0            | 0            | 0            | 0            | 1            | 1            |   -4.137462  | 1.842386e+02 | 4.863279     |\n",
       "| 12           |  55          | 2            |  1           | 0            | 0            | 0            | 15.99492     | 5.958842     | 10.839729    | ...          | 3            | 0            | 0            | 0            | 0            | 1            | 1            |   -3.754187  | 2.967804e+02 | 5.920819     |\n",
       "| 12           |  59          | 3            |  0           | 0            | 0            | 0            | 14.00953     | 5.949098     | 10.764052    | ...          | 3            | 0            | 0            | 0            | 0            | 1            | 1            |   -3.794000  | 2.844742e+02 | 5.443697     |\n",
       "| 11           |  79          | 5            |  1           | 0            | 0            | 0            | 15.99492     | 5.804611     | 10.132326    | ...          | 3            | 0            | 0            | 0            | 0            | 3            | 2            |   -6.000797  | 5.110051e+02 | 5.187087     |\n",
       "|  6           | 127          | 8            | 14           | 0            | 0            | 0            | 16.00812     | 3.817541     | 10.806786    | ...          | 1            | 0            | 0            | 0            | 0            | 0            | 0            |  -19.331455  | 9.202038e+02 | 7.229148     |\n",
       "| 24           |  48          | 5            |  2           | 0            | 2            | 0            | 18.99941     | 4.119366     | 12.774595    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            | -114.474055  | 1.000020e+07 | 9.036212     |\n",
       "| 18           |  39          | 4            |  2           | 0            | 1            | 1            | 34.96938     | 4.138935     | 12.631203    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.896620  | 2.668486e+02 | 7.142668     |\n",
       "| 18           |  39          | 4            |  2           | 0            | 1            | 1            | 34.96938     | 4.222310     | 12.641625    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.896620  | 2.668486e+02 | 6.494850     |\n",
       "| 18           |  44          | 4            |  2           | 0            | 0            | 1            | 34.96938     | 5.125069     | 12.673401    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.513799  | 3.546022e+02 | 7.886057     |\n",
       "| 18           |  43          | 5            |  3           | 0            | 0            | 2            | 34.97016     | 5.262839     | 12.581092    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.209592  | 3.246260e+02 | 7.677781     |\n",
       "| 18           |  56          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.125397     | 12.842746    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -6.752213  | 7.384175e+02 | 9.508638     |\n",
       "| 18           |  56          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.125373     | 12.830449    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -6.752213  | 7.384175e+02 | 9.337242     |\n",
       "| 24           |  53          | 5            |  2           | 0            | 1            | 0            | 18.99841     | 4.119742     | 12.816793    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -7.820949  | 5.656604e+02 | 9.366532     |\n",
       "| 18           |  60          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.732930     | 12.846903    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -5.054996  | 4.711580e+02 | 8.744727     |\n",
       "| 18           |  57          | 4            |  4           | 0            | 0            | 0            | 15.99795     | 3.952197     | 12.843665    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -5.512720  | 5.396478e+02 | 9.236572     |\n",
       "| 18           |  64          | 4            |  4           | 0            | 0            | 0            | 15.99795     | 5.234212     | 12.850008    | ...          | 5            | 3            | 0            | 2            | 1            | 6            | 4            |   -4.839005  | 9.629266e+02 | 8.259637     |\n",
       "| 18           |  47          | 5            |  4           | 0            | 0            | 1            | 34.96938     | 4.868858     | 12.473999    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.441780  | 3.471782e+02 | 8.124939     |\n",
       "| 18           |  46          | 5            |  3           | 0            | 0            | 1            | 34.96938     | 5.261475     | 12.493780    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.209592  | 3.246260e+02 | 7.508638     |\n",
       "| 18           |  50          | 5            |  3           | 0            | 0            | 1            | 34.96938     | 5.263552     | 12.626780    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.622033  | 4.849962e+02 | 8.443697     |\n",
       "| 18           |  57          | 5            |  4           | 0            | 0            | 1            | 34.96938     | 5.265130     | 12.727844    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -4.999236  | 4.704072e+02 | 9.244125     |\n",
       "| 18           |  55          | 5            |  4           | 0            | 0            | 1            | 34.96938     | 5.265291     | 12.738141    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -4.999236  | 4.704072e+02 | 9.207608     |\n",
       "| 24           |  48          | 5            |  2           | 0            | 2            | 0            | 18.99941     | 4.119366     | 12.774595    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            | -114.474055  | 1.000020e+07 | 7.677781     |\n",
       "| 18           |  39          | 4            |  2           | 0            | 1            | 1            | 34.96938     | 4.138935     | 12.631203    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.896620  | 2.668486e+02 | 6.080922     |\n",
       "| 18           |  39          | 4            |  2           | 0            | 1            | 1            | 34.96938     | 4.222310     | 12.641625    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.896620  | 2.668486e+02 | 5.327902     |\n",
       "| 18           |  44          | 4            |  2           | 0            | 0            | 1            | 34.96938     | 5.125069     | 12.673401    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.513799  | 3.546022e+02 | 6.920819     |\n",
       "| 18           |  43          | 5            |  3           | 0            | 0            | 2            | 34.97016     | 5.262839     | 12.581092    | ...          | 4            | 3            | 0            | 2            | 1            | 4            | 3            |   -3.209592  | 3.246260e+02 | 6.721246     |\n",
       "| 18           |  56          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.125397     | 12.842746    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -6.752213  | 7.384175e+02 | 8.920819     |\n",
       "| 18           |  56          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.125373     | 12.830449    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -6.752213  | 7.384175e+02 | 8.657577     |\n",
       "| 24           |  53          | 5            |  2           | 0            | 1            | 0            | 18.99841     | 4.119742     | 12.816793    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -7.820949  | 5.656604e+02 | 8.387216     |\n",
       "| 18           |  60          | 4            |  3           | 0            | 0            | 0            | 15.99694     | 5.732930     | 12.846903    | ...          | 5            | 3            | 0            | 2            | 1            | 5            | 4            |   -5.054996  | 4.711580e+02 | 7.060481     |\n",
       "\n"
      ],
      "text/plain": [
       "     naAromAtom nAtom nN  nO  nS  nF  nCl BCUTw.1h BCUTp.1l BCUTp.1h  ...\n",
       "1    18          67   1    1  0   0   0   15.99492 6.656434  9.900787 ...\n",
       "2    24          95   3    9  0   2   0   18.99942 4.235250 10.961280 ...\n",
       "3    12          89   5    5  0   1   0   18.99841 4.603146 10.979270 ...\n",
       "4    12          89   5    5  0   0   0   15.99897 4.878313 10.980692 ...\n",
       "5    18         101   3    9  0   2   0   18.99942 4.235268 10.961845 ...\n",
       "6    18         101   3    9  0   2   0   18.99942 4.235268 10.961845 ...\n",
       "7    10          96   3    9  0   0   0   16.00301 4.686416 10.635948 ...\n",
       "8    12          34   0    7  0   0   0   16.00166 4.920514 10.020703 ...\n",
       "9    12          36   0    7  0   0   0   16.00094 5.000686  9.999018 ...\n",
       "10   12          36   0    7  0   0   0   16.00094 5.000686  9.999018 ...\n",
       "11   18          50   0   10  0   0   0   16.00397 4.941953 10.707733 ...\n",
       "12   12          34   0    7  0   0   0   16.00166 4.920514 10.020703 ...\n",
       "13   12          35   0    6  0   0   0   15.99994 4.917999  9.940203 ...\n",
       "14   18          50   0   10  0   0   0   16.00397 4.941953 10.707733 ...\n",
       "15   12          35   0    6  0   0   0   15.99994 4.917999  9.940203 ...\n",
       "16   12          89   3    6  0   2   0   18.99942 3.728303 11.114282 ...\n",
       "17   12          83   3    6  0   2   0   18.99942 3.748014 11.109235 ...\n",
       "18    0          93   4    5  1   0   0   31.97207 4.406911 11.261927 ...\n",
       "19   12          68   5    3  0   6   0   19.00384 3.649764 10.648702 ...\n",
       "20   11          35   4    2  2   0   0   31.97307 4.598134 10.829445 ...\n",
       "21   12          56   4    3  0   0   1   34.96885 4.742800 10.599180 ...\n",
       "22    6         109   6    7  0   0   0   16.00100 4.883969 11.193325 ...\n",
       "23    6         106   6    7  0   0   0   16.00100 4.844674 11.114721 ...\n",
       "24   12          70   3    5  1   0   0   31.97207 5.495148 11.775436 ...\n",
       "25   12          70   3    4  1   0   0   31.97268 5.766209 11.770358 ...\n",
       "26   12          74   3    5  1   0   0   31.97207 5.761105 11.808688 ...\n",
       "27   12          70   3    4  1   0   0   31.97268 5.766209 11.770358 ...\n",
       "28   12          66   4    5  1   0   0   31.97207 5.097029 11.725669 ...\n",
       "29   12          72   3    4  1   0   0   31.97268 5.755662 11.749264 ...\n",
       "30   12          77   3    5  1   0   0   31.97207 5.791026 11.820025 ...\n",
       "...  ...        ...   ... ... ... ... ... ...      ...      ...          \n",
       "8160 12          44   1    1  0   0   0   15.99492 6.665938  9.848635 ...\n",
       "8161 12          55   2    1  0   0   0   15.99492 5.958842 10.839729 ...\n",
       "8162 12          59   3    0  0   0   0   14.00953 5.949098 10.764052 ...\n",
       "8163 11          79   5    1  0   0   0   15.99492 5.804611 10.132326 ...\n",
       "8164  6         127   8   14  0   0   0   16.00812 3.817541 10.806786 ...\n",
       "8165 24          48   5    2  0   2   0   18.99941 4.119366 12.774595 ...\n",
       "8166 18          39   4    2  0   1   1   34.96938 4.138935 12.631203 ...\n",
       "8167 18          39   4    2  0   1   1   34.96938 4.222310 12.641625 ...\n",
       "8168 18          44   4    2  0   0   1   34.96938 5.125069 12.673401 ...\n",
       "8169 18          43   5    3  0   0   2   34.97016 5.262839 12.581092 ...\n",
       "8170 18          56   4    3  0   0   0   15.99694 5.125397 12.842746 ...\n",
       "8171 18          56   4    3  0   0   0   15.99694 5.125373 12.830449 ...\n",
       "8172 24          53   5    2  0   1   0   18.99841 4.119742 12.816793 ...\n",
       "8173 18          60   4    3  0   0   0   15.99694 5.732930 12.846903 ...\n",
       "8174 18          57   4    4  0   0   0   15.99795 3.952197 12.843665 ...\n",
       "8175 18          64   4    4  0   0   0   15.99795 5.234212 12.850008 ...\n",
       "8176 18          47   5    4  0   0   1   34.96938 4.868858 12.473999 ...\n",
       "8177 18          46   5    3  0   0   1   34.96938 5.261475 12.493780 ...\n",
       "8178 18          50   5    3  0   0   1   34.96938 5.263552 12.626780 ...\n",
       "8179 18          57   5    4  0   0   1   34.96938 5.265130 12.727844 ...\n",
       "8180 18          55   5    4  0   0   1   34.96938 5.265291 12.738141 ...\n",
       "8181 24          48   5    2  0   2   0   18.99941 4.119366 12.774595 ...\n",
       "8182 18          39   4    2  0   1   1   34.96938 4.138935 12.631203 ...\n",
       "8183 18          39   4    2  0   1   1   34.96938 4.222310 12.641625 ...\n",
       "8184 18          44   4    2  0   0   1   34.96938 5.125069 12.673401 ...\n",
       "8185 18          43   5    3  0   0   2   34.97016 5.262839 12.581092 ...\n",
       "8186 18          56   4    3  0   0   0   15.99694 5.125397 12.842746 ...\n",
       "8187 18          56   4    3  0   0   0   15.99694 5.125373 12.830449 ...\n",
       "8188 24          53   5    2  0   1   0   18.99841 4.119742 12.816793 ...\n",
       "8189 18          60   4    3  0   0   0   15.99694 5.732930 12.846903 ...\n",
       "     n6Ring nFRing nF9Ring nF10Ring nFG12Ring nHeteroRing n6HeteroRing\n",
       "1    5      1      0       1        0         1           1           \n",
       "2    4      0      0       0        0         0           0           \n",
       "3    2      0      0       0        0         1           1           \n",
       "4    2      0      0       0        0         1           1           \n",
       "5    4      0      0       0        0         0           0           \n",
       "6    4      0      0       0        0         0           0           \n",
       "7    3      1      0       1        0         0           0           \n",
       "8    3      1      0       1        0         1           1           \n",
       "9    3      1      0       1        0         1           1           \n",
       "10   3      1      0       1        0         1           1           \n",
       "11   4      1      0       1        0         1           1           \n",
       "12   3      1      0       1        0         1           1           \n",
       "13   3      1      0       1        0         1           1           \n",
       "14   4      1      0       1        0         1           1           \n",
       "15   3      1      0       1        0         1           1           \n",
       "16   2      0      0       0        0         0           0           \n",
       "17   2      0      0       0        0         0           0           \n",
       "18   0      0      0       0        0         0           0           \n",
       "19   3      0      0       0        0         1           1           \n",
       "20   1      0      0       0        0         1           0           \n",
       "21   2      0      0       0        0         0           0           \n",
       "22   1      0      0       0        0         2           1           \n",
       "23   1      0      0       0        0         2           1           \n",
       "24   2      0      0       0        0         0           0           \n",
       "25   2      0      0       0        0         0           0           \n",
       "26   2      0      0       0        0         0           0           \n",
       "27   2      0      0       0        0         0           0           \n",
       "28   2      0      0       0        0         0           0           \n",
       "29   2      0      0       0        0         0           0           \n",
       "30   3      0      0       0        0         0           0           \n",
       "...  ...    ...    ...     ...      ...       ...         ...         \n",
       "8160 3      0      0       0        0         1           1           \n",
       "8161 3      0      0       0        0         1           1           \n",
       "8162 3      0      0       0        0         1           1           \n",
       "8163 3      0      0       0        0         3           2           \n",
       "8164 1      0      0       0        0         0           0           \n",
       "8165 5      3      0       2        1         5           4           \n",
       "8166 4      3      0       2        1         4           3           \n",
       "8167 4      3      0       2        1         4           3           \n",
       "8168 4      3      0       2        1         4           3           \n",
       "8169 4      3      0       2        1         4           3           \n",
       "8170 5      3      0       2        1         5           4           \n",
       "8171 5      3      0       2        1         5           4           \n",
       "8172 5      3      0       2        1         5           4           \n",
       "8173 5      3      0       2        1         5           4           \n",
       "8174 5      3      0       2        1         5           4           \n",
       "8175 5      3      0       2        1         6           4           \n",
       "8176 4      3      0       2        1         4           3           \n",
       "8177 4      3      0       2        1         4           3           \n",
       "8178 4      3      0       2        1         4           3           \n",
       "8179 5      3      0       2        1         5           4           \n",
       "8180 5      3      0       2        1         5           4           \n",
       "8181 5      3      0       2        1         5           4           \n",
       "8182 4      3      0       2        1         4           3           \n",
       "8183 4      3      0       2        1         4           3           \n",
       "8184 4      3      0       2        1         4           3           \n",
       "8185 4      3      0       2        1         4           3           \n",
       "8186 5      3      0       2        1         5           4           \n",
       "8187 5      3      0       2        1         5           4           \n",
       "8188 5      3      0       2        1         5           4           \n",
       "8189 5      3      0       2        1         5           4           \n",
       "     VE3_D       VR1_D        pIC50   \n",
       "1    -17.743103   432.6675    6.455932\n",
       "2    -11.027942   676.2296    6.920819\n",
       "3     -9.084889   509.7220    5.946922\n",
       "4     -9.316617   463.9137    5.759451\n",
       "5    -11.027942   676.2296    6.920819\n",
       "6    -11.027942   676.2296    5.000000\n",
       "7    -22.814477   664.5215    3.853872\n",
       "8     -4.615264   244.0890    4.455932\n",
       "9     -7.001087   229.6064    5.619789\n",
       "10    -7.001087   229.6064    5.602060\n",
       "11    -5.788664   288.9839    5.221849\n",
       "12    -4.615264   244.0890    4.522879\n",
       "13    -5.190865   244.6898    4.552842\n",
       "14    -5.788664   288.9839    5.346787\n",
       "15    -5.190865   244.6898    4.638272\n",
       "16    -7.923275  1092.2419    6.397940\n",
       "17   -20.155381   616.5152    5.552842\n",
       "18   -12.422934   438.2015    5.739929\n",
       "19    -6.252305  1063.5234    7.238072\n",
       "20    -5.153389   439.2218    7.602060\n",
       "21    -9.140419   331.6382    7.013228\n",
       "22    -7.792675   714.5539    7.187087\n",
       "23    -8.399319   684.4409    6.585027\n",
       "24    -7.129935   439.2667    6.619789\n",
       "25    -9.420811   840.4096    6.136677\n",
       "26    -7.308109   520.6521    6.744727\n",
       "27    -9.420811   840.4096    7.455932\n",
       "28    -7.482207   356.8786    6.008774\n",
       "29    -9.420811   840.4096    6.376751\n",
       "30    -7.877487   407.3345    6.346787\n",
       "...  ...         ...          ...     \n",
       "8160   -4.137462 1.842386e+02 4.863279\n",
       "8161   -3.754187 2.967804e+02 5.920819\n",
       "8162   -3.794000 2.844742e+02 5.443697\n",
       "8163   -6.000797 5.110051e+02 5.187087\n",
       "8164  -19.331455 9.202038e+02 7.229148\n",
       "8165 -114.474055 1.000020e+07 9.036212\n",
       "8166   -3.896620 2.668486e+02 7.142668\n",
       "8167   -3.896620 2.668486e+02 6.494850\n",
       "8168   -3.513799 3.546022e+02 7.886057\n",
       "8169   -3.209592 3.246260e+02 7.677781\n",
       "8170   -6.752213 7.384175e+02 9.508638\n",
       "8171   -6.752213 7.384175e+02 9.337242\n",
       "8172   -7.820949 5.656604e+02 9.366532\n",
       "8173   -5.054996 4.711580e+02 8.744727\n",
       "8174   -5.512720 5.396478e+02 9.236572\n",
       "8175   -4.839005 9.629266e+02 8.259637\n",
       "8176   -3.441780 3.471782e+02 8.124939\n",
       "8177   -3.209592 3.246260e+02 7.508638\n",
       "8178   -3.622033 4.849962e+02 8.443697\n",
       "8179   -4.999236 4.704072e+02 9.244125\n",
       "8180   -4.999236 4.704072e+02 9.207608\n",
       "8181 -114.474055 1.000020e+07 7.677781\n",
       "8182   -3.896620 2.668486e+02 6.080922\n",
       "8183   -3.896620 2.668486e+02 5.327902\n",
       "8184   -3.513799 3.546022e+02 6.920819\n",
       "8185   -3.209592 3.246260e+02 6.721246\n",
       "8186   -6.752213 7.384175e+02 8.920819\n",
       "8187   -6.752213 7.384175e+02 8.657577\n",
       "8188   -7.820949 5.656604e+02 8.387216\n",
       "8189   -5.054996 4.711580e+02 7.060481"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "mydata_1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "id": "stunning-cabinet",
   "metadata": {},
   "outputs": [],
   "source": [
    "classification_features <- c('naAromAtom','nAtom','nN', 'nO','nS','nF','BCUTw.1h','BCUTp.1l','nBondsD','SpMax1_Bhs',\n",
    "                             'SpMax2_Bhs', 'C2SP1','C1SP2','C2SP2','C3SP2','C1SP3','C4SP3','SCH.7','VC.3','SPC.4','MIC0',\n",
    "                             'nAtomLAC','piPC6','R_TpiPCTPC','n5Ring','n6Ring','nF9Ring','nF10Ring','nFG12Ring',\n",
    "                             'n6HeteroRing', 'VE3_D', 'VR1_D','class_label')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "id": "periodic-parking",
   "metadata": {},
   "outputs": [],
   "source": [
    "regression_features <- c('naAromAtom','nAtom','nN','nCl','BCUTw.1h','BCUTp.1l','BCUTp.1h','nBondsD','SpMax1_Bhs',\n",
    "                         'SpMax2_Bhs','C2SP1','C1SP2','C2SP2','C3SP2','C1SP3','C3SP3','C4SP3','SCH.7','SC.3','VC.3',\n",
    "                         'SPC.4','MIC0','nAtomLAC','piPC6','R_TpiPCTPC','n5Ring','n6Ring','nF9Ring','nF10Ring',\n",
    "                         'nHeteroRing','n6HeteroRing','VE3_D','VR1_D','pIC50')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "id": "anticipated-religious",
   "metadata": {},
   "outputs": [],
   "source": [
    "classification_data <- mydata[classification_features]\n",
    "regression_data <- mydata_1[regression_features]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "id": "false-bunch",
   "metadata": {},
   "outputs": [],
   "source": [
    "write.csv(classification_data,'classification_model_data.csv')\n",
    "write.csv(regression_data,'regression_model_data.csv')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "pregnant-creek",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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  "kernelspec": {
   "display_name": "R",
   "language": "R",
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   "codemirror_mode": "r",
   "file_extension": ".r",
   "mimetype": "text/x-r-source",
   "name": "R",
   "pygments_lexer": "r",
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