QSAR Model_Beta Secratese_Feature Selection.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "satisfactory-bobby",
   "metadata": {},
   "outputs": [],
   "source": [
    "## Import packages and the required data. \n",
    "import pandas as pd\n",
    "classification_data = pd.read_csv('output_features_classification_model.csv')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "affecting-giant",
   "metadata": {},
   "outputs": [],
   "source": [
    "regression_data = pd.read_csv('output_features_regression_model.csv')\n",
    "response_reg = pd.read_csv('df-ready-regression.csv')\n",
    "response_class = pd.read_csv('df_ready_classification.csv')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "meaningful-miniature",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>naAromAtom</th>\n",
       "      <th>nAromBond</th>\n",
       "      <th>nAtom</th>\n",
       "      <th>nHeavyAtom</th>\n",
       "      <th>nH</th>\n",
       "      <th>nB</th>\n",
       "      <th>nC</th>\n",
       "      <th>nN</th>\n",
       "      <th>nO</th>\n",
       "      <th>...</th>\n",
       "      <th>SpMAD_D</th>\n",
       "      <th>EE_D</th>\n",
       "      <th>VE1_D</th>\n",
       "      <th>VE2_D</th>\n",
       "      <th>VE3_D</th>\n",
       "      <th>VR1_D</th>\n",
       "      <th>VR2_D</th>\n",
       "      <th>VR3_D</th>\n",
       "      <th>MW</th>\n",
       "      <th>AMW</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CHEMBL142715</td>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>67</td>\n",
       "      <td>32</td>\n",
       "      <td>35</td>\n",
       "      <td>0</td>\n",
       "      <td>30</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>15.367424</td>\n",
       "      <td>245.878778</td>\n",
       "      <td>0.003908</td>\n",
       "      <td>0.000122</td>\n",
       "      <td>-17.743103</td>\n",
       "      <td>432.667502</td>\n",
       "      <td>13.520859</td>\n",
       "      <td>19.423903</td>\n",
       "      <td>425.271865</td>\n",
       "      <td>6.347341</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CHEMBL143687</td>\n",
       "      <td>24</td>\n",
       "      <td>25</td>\n",
       "      <td>95</td>\n",
       "      <td>54</td>\n",
       "      <td>41</td>\n",
       "      <td>0</td>\n",
       "      <td>40</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>...</td>\n",
       "      <td>18.544849</td>\n",
       "      <td>500.710915</td>\n",
       "      <td>0.129741</td>\n",
       "      <td>0.002403</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>12.522769</td>\n",
       "      <td>35.189276</td>\n",
       "      <td>745.281086</td>\n",
       "      <td>7.845064</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CHEMBL296166</td>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>101</td>\n",
       "      <td>54</td>\n",
       "      <td>47</td>\n",
       "      <td>0</td>\n",
       "      <td>40</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>...</td>\n",
       "      <td>18.544849</td>\n",
       "      <td>500.710915</td>\n",
       "      <td>0.129741</td>\n",
       "      <td>0.002403</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>12.522769</td>\n",
       "      <td>35.189276</td>\n",
       "      <td>751.328037</td>\n",
       "      <td>7.438891</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CHEMBL296166</td>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>101</td>\n",
       "      <td>54</td>\n",
       "      <td>47</td>\n",
       "      <td>0</td>\n",
       "      <td>40</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>...</td>\n",
       "      <td>18.544849</td>\n",
       "      <td>500.710915</td>\n",
       "      <td>0.129741</td>\n",
       "      <td>0.002403</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>12.522769</td>\n",
       "      <td>35.189276</td>\n",
       "      <td>751.328037</td>\n",
       "      <td>7.438891</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CHEMBL53668</td>\n",
       "      <td>10</td>\n",
       "      <td>11</td>\n",
       "      <td>96</td>\n",
       "      <td>47</td>\n",
       "      <td>49</td>\n",
       "      <td>0</td>\n",
       "      <td>35</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>...</td>\n",
       "      <td>17.387129</td>\n",
       "      <td>408.597540</td>\n",
       "      <td>0.007796</td>\n",
       "      <td>0.000166</td>\n",
       "      <td>-22.814477</td>\n",
       "      <td>664.521515</td>\n",
       "      <td>14.138756</td>\n",
       "      <td>30.545616</td>\n",
       "      <td>655.346880</td>\n",
       "      <td>6.826530</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6874</th>\n",
       "      <td>CHEMBL4291981</td>\n",
       "      <td>18</td>\n",
       "      <td>18</td>\n",
       "      <td>43</td>\n",
       "      <td>30</td>\n",
       "      <td>13</td>\n",
       "      <td>0</td>\n",
       "      <td>20</td>\n",
       "      <td>5</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>11.069633</td>\n",
       "      <td>166.044489</td>\n",
       "      <td>0.343055</td>\n",
       "      <td>0.011435</td>\n",
       "      <td>-3.209592</td>\n",
       "      <td>324.625997</td>\n",
       "      <td>10.820867</td>\n",
       "      <td>17.348021</td>\n",
       "      <td>441.039545</td>\n",
       "      <td>10.256734</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6875</th>\n",
       "      <td>CHEMBL4284110</td>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>56</td>\n",
       "      <td>34</td>\n",
       "      <td>22</td>\n",
       "      <td>0</td>\n",
       "      <td>27</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>11.901465</td>\n",
       "      <td>202.324900</td>\n",
       "      <td>0.137251</td>\n",
       "      <td>0.004037</td>\n",
       "      <td>-6.752213</td>\n",
       "      <td>738.417527</td>\n",
       "      <td>21.718163</td>\n",
       "      <td>22.455332</td>\n",
       "      <td>450.169191</td>\n",
       "      <td>8.038736</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6876</th>\n",
       "      <td>CHEMBL4276834</td>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>56</td>\n",
       "      <td>34</td>\n",
       "      <td>22</td>\n",
       "      <td>0</td>\n",
       "      <td>27</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>11.901465</td>\n",
       "      <td>202.324900</td>\n",
       "      <td>0.137251</td>\n",
       "      <td>0.004037</td>\n",
       "      <td>-6.752213</td>\n",
       "      <td>738.417527</td>\n",
       "      <td>21.718163</td>\n",
       "      <td>22.455332</td>\n",
       "      <td>450.169191</td>\n",
       "      <td>8.038736</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6877</th>\n",
       "      <td>CHEMBL4287483</td>\n",
       "      <td>24</td>\n",
       "      <td>26</td>\n",
       "      <td>53</td>\n",
       "      <td>35</td>\n",
       "      <td>18</td>\n",
       "      <td>0</td>\n",
       "      <td>27</td>\n",
       "      <td>5</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>12.194772</td>\n",
       "      <td>213.408517</td>\n",
       "      <td>0.107040</td>\n",
       "      <td>0.003058</td>\n",
       "      <td>-7.820949</td>\n",
       "      <td>565.660388</td>\n",
       "      <td>16.161725</td>\n",
       "      <td>22.182979</td>\n",
       "      <td>463.144453</td>\n",
       "      <td>8.738575</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6878</th>\n",
       "      <td>CHEMBL4282964</td>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>60</td>\n",
       "      <td>36</td>\n",
       "      <td>24</td>\n",
       "      <td>0</td>\n",
       "      <td>29</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>12.816767</td>\n",
       "      <td>230.701802</td>\n",
       "      <td>0.245572</td>\n",
       "      <td>0.006821</td>\n",
       "      <td>-5.054996</td>\n",
       "      <td>471.158020</td>\n",
       "      <td>13.087723</td>\n",
       "      <td>22.158697</td>\n",
       "      <td>476.184841</td>\n",
       "      <td>7.936414</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>6879 rows × 386 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "               Name  naAromAtom  nAromBond  nAtom  nHeavyAtom  nH  nB  nC  nN  \\\n",
       "0      CHEMBL142715          18         19     67          32  35   0  30   1   \n",
       "1      CHEMBL143687          24         25     95          54  41   0  40   3   \n",
       "2      CHEMBL296166          18         19    101          54  47   0  40   3   \n",
       "3      CHEMBL296166          18         19    101          54  47   0  40   3   \n",
       "4       CHEMBL53668          10         11     96          47  49   0  35   3   \n",
       "...             ...         ...        ...    ...         ...  ..  ..  ..  ..   \n",
       "6874  CHEMBL4291981          18         18     43          30  13   0  20   5   \n",
       "6875  CHEMBL4284110          18         19     56          34  22   0  27   4   \n",
       "6876  CHEMBL4276834          18         19     56          34  22   0  27   4   \n",
       "6877  CHEMBL4287483          24         26     53          35  18   0  27   5   \n",
       "6878  CHEMBL4282964          18         19     60          36  24   0  29   4   \n",
       "\n",
       "      nO  ...    SpMAD_D        EE_D     VE1_D     VE2_D      VE3_D  \\\n",
       "0      1  ...  15.367424  245.878778  0.003908  0.000122 -17.743103   \n",
       "1      9  ...  18.544849  500.710915  0.129741  0.002403 -11.027942   \n",
       "2      9  ...  18.544849  500.710915  0.129741  0.002403 -11.027942   \n",
       "3      9  ...  18.544849  500.710915  0.129741  0.002403 -11.027942   \n",
       "4      9  ...  17.387129  408.597540  0.007796  0.000166 -22.814477   \n",
       "...   ..  ...        ...         ...       ...       ...        ...   \n",
       "6874   3  ...  11.069633  166.044489  0.343055  0.011435  -3.209592   \n",
       "6875   3  ...  11.901465  202.324900  0.137251  0.004037  -6.752213   \n",
       "6876   3  ...  11.901465  202.324900  0.137251  0.004037  -6.752213   \n",
       "6877   2  ...  12.194772  213.408517  0.107040  0.003058  -7.820949   \n",
       "6878   3  ...  12.816767  230.701802  0.245572  0.006821  -5.054996   \n",
       "\n",
       "           VR1_D      VR2_D      VR3_D          MW        AMW  \n",
       "0     432.667502  13.520859  19.423903  425.271865   6.347341  \n",
       "1     676.229552  12.522769  35.189276  745.281086   7.845064  \n",
       "2     676.229552  12.522769  35.189276  751.328037   7.438891  \n",
       "3     676.229552  12.522769  35.189276  751.328037   7.438891  \n",
       "4     664.521515  14.138756  30.545616  655.346880   6.826530  \n",
       "...          ...        ...        ...         ...        ...  \n",
       "6874  324.625997  10.820867  17.348021  441.039545  10.256734  \n",
       "6875  738.417527  21.718163  22.455332  450.169191   8.038736  \n",
       "6876  738.417527  21.718163  22.455332  450.169191   8.038736  \n",
       "6877  565.660388  16.161725  22.182979  463.144453   8.738575  \n",
       "6878  471.158020  13.087723  22.158697  476.184841   7.936414  \n",
       "\n",
       "[6879 rows x 386 columns]"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "classification_data ## Features library for classification data "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "invisible-truck",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Unnamed: 0</th>\n",
       "      <th>HD</th>\n",
       "      <th>HA</th>\n",
       "      <th>logP</th>\n",
       "      <th>MW</th>\n",
       "      <th>sum</th>\n",
       "      <th>bioactivity_class</th>\n",
       "      <th>molecule_chembl_id</th>\n",
       "      <th>canonical_smiles</th>\n",
       "      <th>Molecular Weight</th>\n",
       "      <th>Number of Hydrogen Donors</th>\n",
       "      <th>Number of Hydrogen Acceptors</th>\n",
       "      <th>OWPC</th>\n",
       "      <th>pIC50</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL142715</td>\n",
       "      <td>c1ccc(-c2ccc(COc3ccc4c(c3)CCC(CCN3CCCCC3)C4)cc...</td>\n",
       "      <td>425.616</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>6.9135</td>\n",
       "      <td>6.455932</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL143687</td>\n",
       "      <td>COC(=O)c1cc(NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](...</td>\n",
       "      <td>745.776</td>\n",
       "      <td>5</td>\n",
       "      <td>9</td>\n",
       "      <td>4.4964</td>\n",
       "      <td>6.920819</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>4</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL296166</td>\n",
       "      <td>COC(=O)[C@@H]1CC(NC(=O)[C@H](NC(=O)C[C@H](O)[C...</td>\n",
       "      <td>751.824</td>\n",
       "      <td>5</td>\n",
       "      <td>9</td>\n",
       "      <td>3.5316</td>\n",
       "      <td>6.920819</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>5</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>inactive</td>\n",
       "      <td>CHEMBL296166</td>\n",
       "      <td>COC(=O)[C@@H]1CC(NC(=O)[C@H](NC(=O)C[C@H](O)[C...</td>\n",
       "      <td>751.824</td>\n",
       "      <td>5</td>\n",
       "      <td>9</td>\n",
       "      <td>3.5316</td>\n",
       "      <td>5.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>6</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>inactive</td>\n",
       "      <td>CHEMBL53668</td>\n",
       "      <td>COC(=O)[C@@H]1CC(NC(=O)[C@@H](NC(=O)C[C@H](O)[...</td>\n",
       "      <td>655.789</td>\n",
       "      <td>5</td>\n",
       "      <td>9</td>\n",
       "      <td>2.5430</td>\n",
       "      <td>3.853872</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6874</th>\n",
       "      <td>8578</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL4291981</td>\n",
       "      <td>NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc...</td>\n",
       "      <td>442.262</td>\n",
       "      <td>2</td>\n",
       "      <td>7</td>\n",
       "      <td>3.7299</td>\n",
       "      <td>6.721246</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6875</th>\n",
       "      <td>8579</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL4284110</td>\n",
       "      <td>CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C...</td>\n",
       "      <td>450.498</td>\n",
       "      <td>1</td>\n",
       "      <td>7</td>\n",
       "      <td>4.0129</td>\n",
       "      <td>8.920819</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6876</th>\n",
       "      <td>8580</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL4276834</td>\n",
       "      <td>CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C...</td>\n",
       "      <td>450.498</td>\n",
       "      <td>1</td>\n",
       "      <td>7</td>\n",
       "      <td>4.0129</td>\n",
       "      <td>8.657577</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6877</th>\n",
       "      <td>8581</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL4287483</td>\n",
       "      <td>CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(-...</td>\n",
       "      <td>463.472</td>\n",
       "      <td>1</td>\n",
       "      <td>7</td>\n",
       "      <td>4.4103</td>\n",
       "      <td>8.387216</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6878</th>\n",
       "      <td>8582</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL4282964</td>\n",
       "      <td>NC1=N[C@@]2(CO1)c1cc(-c3cncc(C#CC4CC4)c3)ccc1O...</td>\n",
       "      <td>476.536</td>\n",
       "      <td>1</td>\n",
       "      <td>7</td>\n",
       "      <td>4.4030</td>\n",
       "      <td>7.060481</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>6879 rows × 14 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      Unnamed: 0  HD  HA  logP  MW  sum bioactivity_class molecule_chembl_id  \\\n",
       "0              0   0   0     0   1    1            active       CHEMBL142715   \n",
       "1              1   0   0     1   0    1            active       CHEMBL143687   \n",
       "2              4   0   0     1   0    1            active       CHEMBL296166   \n",
       "3              5   0   0     1   0    1          inactive       CHEMBL296166   \n",
       "4              6   0   0     1   0    1          inactive        CHEMBL53668   \n",
       "...          ...  ..  ..   ...  ..  ...               ...                ...   \n",
       "6874        8578   0   0     0   0    0            active      CHEMBL4291981   \n",
       "6875        8579   0   0     0   0    0            active      CHEMBL4284110   \n",
       "6876        8580   0   0     0   0    0            active      CHEMBL4276834   \n",
       "6877        8581   0   0     0   0    0            active      CHEMBL4287483   \n",
       "6878        8582   0   0     1   0    1            active      CHEMBL4282964   \n",
       "\n",
       "                                       canonical_smiles  Molecular Weight  \\\n",
       "0     c1ccc(-c2ccc(COc3ccc4c(c3)CCC(CCN3CCCCC3)C4)cc...           425.616   \n",
       "1     COC(=O)c1cc(NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](...           745.776   \n",
       "2     COC(=O)[C@@H]1CC(NC(=O)[C@H](NC(=O)C[C@H](O)[C...           751.824   \n",
       "3     COC(=O)[C@@H]1CC(NC(=O)[C@H](NC(=O)C[C@H](O)[C...           751.824   \n",
       "4     COC(=O)[C@@H]1CC(NC(=O)[C@@H](NC(=O)C[C@H](O)[...           655.789   \n",
       "...                                                 ...               ...   \n",
       "6874  NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc...           442.262   \n",
       "6875  CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C...           450.498   \n",
       "6876  CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C...           450.498   \n",
       "6877  CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(-...           463.472   \n",
       "6878  NC1=N[C@@]2(CO1)c1cc(-c3cncc(C#CC4CC4)c3)ccc1O...           476.536   \n",
       "\n",
       "      Number of Hydrogen Donors  Number of Hydrogen Acceptors    OWPC  \\\n",
       "0                             0                             2  6.9135   \n",
       "1                             5                             9  4.4964   \n",
       "2                             5                             9  3.5316   \n",
       "3                             5                             9  3.5316   \n",
       "4                             5                             9  2.5430   \n",
       "...                         ...                           ...     ...   \n",
       "6874                          2                             7  3.7299   \n",
       "6875                          1                             7  4.0129   \n",
       "6876                          1                             7  4.0129   \n",
       "6877                          1                             7  4.4103   \n",
       "6878                          1                             7  4.4030   \n",
       "\n",
       "         pIC50  \n",
       "0     6.455932  \n",
       "1     6.920819  \n",
       "2     6.920819  \n",
       "3     5.000000  \n",
       "4     3.853872  \n",
       "...        ...  \n",
       "6874  6.721246  \n",
       "6875  8.920819  \n",
       "6876  8.657577  \n",
       "6877  8.387216  \n",
       "6878  7.060481  \n",
       "\n",
       "[6879 rows x 14 columns]"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "response_class"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "varying-attribute",
   "metadata": {},
   "outputs": [],
   "source": [
    "class_label = response_class.bioactivity_class"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "interested-thompson",
   "metadata": {},
   "outputs": [],
   "source": [
    "classification_data['class_label'] = class_label ## add the class label to the library with the classification features"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "worldwide-ontario",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Name</th>\n",
       "      <th>naAromAtom</th>\n",
       "      <th>nAromBond</th>\n",
       "      <th>nAtom</th>\n",
       "      <th>nHeavyAtom</th>\n",
       "      <th>nH</th>\n",
       "      <th>nB</th>\n",
       "      <th>nC</th>\n",
       "      <th>nN</th>\n",
       "      <th>nO</th>\n",
       "      <th>...</th>\n",
       "      <th>SpMAD_D</th>\n",
       "      <th>EE_D</th>\n",
       "      <th>VE1_D</th>\n",
       "      <th>VE2_D</th>\n",
       "      <th>VE3_D</th>\n",
       "      <th>VR1_D</th>\n",
       "      <th>VR2_D</th>\n",
       "      <th>VR3_D</th>\n",
       "      <th>MW</th>\n",
       "      <th>AMW</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CHEMBL142715</td>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>67</td>\n",
       "      <td>32</td>\n",
       "      <td>35</td>\n",
       "      <td>0</td>\n",
       "      <td>30</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>15.367424</td>\n",
       "      <td>245.878778</td>\n",
       "      <td>0.003908</td>\n",
       "      <td>0.000122</td>\n",
       "      <td>-17.743103</td>\n",
       "      <td>432.667502</td>\n",
       "      <td>13.520859</td>\n",
       "      <td>19.423903</td>\n",
       "      <td>425.271865</td>\n",
       "      <td>6.347341</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CHEMBL143687</td>\n",
       "      <td>24</td>\n",
       "      <td>25</td>\n",
       "      <td>95</td>\n",
       "      <td>54</td>\n",
       "      <td>41</td>\n",
       "      <td>0</td>\n",
       "      <td>40</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>...</td>\n",
       "      <td>18.544849</td>\n",
       "      <td>500.710915</td>\n",
       "      <td>0.129741</td>\n",
       "      <td>0.002403</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>12.522769</td>\n",
       "      <td>35.189276</td>\n",
       "      <td>745.281086</td>\n",
       "      <td>7.845064</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CHEMBL82270</td>\n",
       "      <td>12</td>\n",
       "      <td>12</td>\n",
       "      <td>89</td>\n",
       "      <td>43</td>\n",
       "      <td>46</td>\n",
       "      <td>0</td>\n",
       "      <td>32</td>\n",
       "      <td>5</td>\n",
       "      <td>5</td>\n",
       "      <td>...</td>\n",
       "      <td>16.797551</td>\n",
       "      <td>361.147353</td>\n",
       "      <td>0.120903</td>\n",
       "      <td>0.002812</td>\n",
       "      <td>-9.084889</td>\n",
       "      <td>509.722007</td>\n",
       "      <td>11.854000</td>\n",
       "      <td>26.805622</td>\n",
       "      <td>599.348298</td>\n",
       "      <td>6.734251</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CHEMBL84835</td>\n",
       "      <td>12</td>\n",
       "      <td>12</td>\n",
       "      <td>89</td>\n",
       "      <td>42</td>\n",
       "      <td>47</td>\n",
       "      <td>0</td>\n",
       "      <td>32</td>\n",
       "      <td>5</td>\n",
       "      <td>5</td>\n",
       "      <td>...</td>\n",
       "      <td>16.610893</td>\n",
       "      <td>348.828751</td>\n",
       "      <td>0.108800</td>\n",
       "      <td>0.002590</td>\n",
       "      <td>-9.316617</td>\n",
       "      <td>463.913693</td>\n",
       "      <td>11.045564</td>\n",
       "      <td>25.786734</td>\n",
       "      <td>581.357720</td>\n",
       "      <td>6.532109</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CHEMBL296166</td>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>101</td>\n",
       "      <td>54</td>\n",
       "      <td>47</td>\n",
       "      <td>0</td>\n",
       "      <td>40</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>...</td>\n",
       "      <td>18.544849</td>\n",
       "      <td>500.710915</td>\n",
       "      <td>0.129741</td>\n",
       "      <td>0.002403</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>12.522769</td>\n",
       "      <td>35.189276</td>\n",
       "      <td>751.328037</td>\n",
       "      <td>7.438891</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8578</th>\n",
       "      <td>CHEMBL4291981</td>\n",
       "      <td>18</td>\n",
       "      <td>18</td>\n",
       "      <td>43</td>\n",
       "      <td>30</td>\n",
       "      <td>13</td>\n",
       "      <td>0</td>\n",
       "      <td>20</td>\n",
       "      <td>5</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>11.069633</td>\n",
       "      <td>166.044489</td>\n",
       "      <td>0.343055</td>\n",
       "      <td>0.011435</td>\n",
       "      <td>-3.209592</td>\n",
       "      <td>324.625997</td>\n",
       "      <td>10.820867</td>\n",
       "      <td>17.348021</td>\n",
       "      <td>441.039545</td>\n",
       "      <td>10.256734</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8579</th>\n",
       "      <td>CHEMBL4284110</td>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>56</td>\n",
       "      <td>34</td>\n",
       "      <td>22</td>\n",
       "      <td>0</td>\n",
       "      <td>27</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>11.901465</td>\n",
       "      <td>202.324900</td>\n",
       "      <td>0.137251</td>\n",
       "      <td>0.004037</td>\n",
       "      <td>-6.752213</td>\n",
       "      <td>738.417527</td>\n",
       "      <td>21.718163</td>\n",
       "      <td>22.455332</td>\n",
       "      <td>450.169191</td>\n",
       "      <td>8.038736</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8580</th>\n",
       "      <td>CHEMBL4276834</td>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>56</td>\n",
       "      <td>34</td>\n",
       "      <td>22</td>\n",
       "      <td>0</td>\n",
       "      <td>27</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>11.901465</td>\n",
       "      <td>202.324900</td>\n",
       "      <td>0.137251</td>\n",
       "      <td>0.004037</td>\n",
       "      <td>-6.752213</td>\n",
       "      <td>738.417527</td>\n",
       "      <td>21.718163</td>\n",
       "      <td>22.455332</td>\n",
       "      <td>450.169191</td>\n",
       "      <td>8.038736</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8581</th>\n",
       "      <td>CHEMBL4287483</td>\n",
       "      <td>24</td>\n",
       "      <td>26</td>\n",
       "      <td>53</td>\n",
       "      <td>35</td>\n",
       "      <td>18</td>\n",
       "      <td>0</td>\n",
       "      <td>27</td>\n",
       "      <td>5</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>12.194772</td>\n",
       "      <td>213.408517</td>\n",
       "      <td>0.107040</td>\n",
       "      <td>0.003058</td>\n",
       "      <td>-7.820949</td>\n",
       "      <td>565.660388</td>\n",
       "      <td>16.161725</td>\n",
       "      <td>22.182979</td>\n",
       "      <td>463.144453</td>\n",
       "      <td>8.738575</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8582</th>\n",
       "      <td>CHEMBL4282964</td>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>60</td>\n",
       "      <td>36</td>\n",
       "      <td>24</td>\n",
       "      <td>0</td>\n",
       "      <td>29</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>...</td>\n",
       "      <td>12.816767</td>\n",
       "      <td>230.701802</td>\n",
       "      <td>0.245572</td>\n",
       "      <td>0.006821</td>\n",
       "      <td>-5.054996</td>\n",
       "      <td>471.158020</td>\n",
       "      <td>13.087723</td>\n",
       "      <td>22.158697</td>\n",
       "      <td>476.184841</td>\n",
       "      <td>7.936414</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>8583 rows × 386 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "               Name  naAromAtom  nAromBond  nAtom  nHeavyAtom  nH  nB  nC  nN  \\\n",
       "0      CHEMBL142715          18         19     67          32  35   0  30   1   \n",
       "1      CHEMBL143687          24         25     95          54  41   0  40   3   \n",
       "2       CHEMBL82270          12         12     89          43  46   0  32   5   \n",
       "3       CHEMBL84835          12         12     89          42  47   0  32   5   \n",
       "4      CHEMBL296166          18         19    101          54  47   0  40   3   \n",
       "...             ...         ...        ...    ...         ...  ..  ..  ..  ..   \n",
       "8578  CHEMBL4291981          18         18     43          30  13   0  20   5   \n",
       "8579  CHEMBL4284110          18         19     56          34  22   0  27   4   \n",
       "8580  CHEMBL4276834          18         19     56          34  22   0  27   4   \n",
       "8581  CHEMBL4287483          24         26     53          35  18   0  27   5   \n",
       "8582  CHEMBL4282964          18         19     60          36  24   0  29   4   \n",
       "\n",
       "      nO  ...    SpMAD_D        EE_D     VE1_D     VE2_D      VE3_D  \\\n",
       "0      1  ...  15.367424  245.878778  0.003908  0.000122 -17.743103   \n",
       "1      9  ...  18.544849  500.710915  0.129741  0.002403 -11.027942   \n",
       "2      5  ...  16.797551  361.147353  0.120903  0.002812  -9.084889   \n",
       "3      5  ...  16.610893  348.828751  0.108800  0.002590  -9.316617   \n",
       "4      9  ...  18.544849  500.710915  0.129741  0.002403 -11.027942   \n",
       "...   ..  ...        ...         ...       ...       ...        ...   \n",
       "8578   3  ...  11.069633  166.044489  0.343055  0.011435  -3.209592   \n",
       "8579   3  ...  11.901465  202.324900  0.137251  0.004037  -6.752213   \n",
       "8580   3  ...  11.901465  202.324900  0.137251  0.004037  -6.752213   \n",
       "8581   2  ...  12.194772  213.408517  0.107040  0.003058  -7.820949   \n",
       "8582   3  ...  12.816767  230.701802  0.245572  0.006821  -5.054996   \n",
       "\n",
       "           VR1_D      VR2_D      VR3_D          MW        AMW  \n",
       "0     432.667502  13.520859  19.423903  425.271865   6.347341  \n",
       "1     676.229552  12.522769  35.189276  745.281086   7.845064  \n",
       "2     509.722007  11.854000  26.805622  599.348298   6.734251  \n",
       "3     463.913693  11.045564  25.786734  581.357720   6.532109  \n",
       "4     676.229552  12.522769  35.189276  751.328037   7.438891  \n",
       "...          ...        ...        ...         ...        ...  \n",
       "8578  324.625997  10.820867  17.348021  441.039545  10.256734  \n",
       "8579  738.417527  21.718163  22.455332  450.169191   8.038736  \n",
       "8580  738.417527  21.718163  22.455332  450.169191   8.038736  \n",
       "8581  565.660388  16.161725  22.182979  463.144453   8.738575  \n",
       "8582  471.158020  13.087723  22.158697  476.184841   7.936414  \n",
       "\n",
       "[8583 rows x 386 columns]"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "## add the pIC50 values for the regression feature library \n",
    "regression_data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "warming-kinase",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Unnamed: 0</th>\n",
       "      <th>HD</th>\n",
       "      <th>HA</th>\n",
       "      <th>logP</th>\n",
       "      <th>MW</th>\n",
       "      <th>sum</th>\n",
       "      <th>bioactivity_class</th>\n",
       "      <th>molecule_chembl_id</th>\n",
       "      <th>canonical_smiles</th>\n",
       "      <th>Molecular Weight</th>\n",
       "      <th>Number of Hydrogen Donors</th>\n",
       "      <th>Number of Hydrogen Acceptors</th>\n",
       "      <th>OWPC</th>\n",
       "      <th>pIC50</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL142715</td>\n",
       "      <td>c1ccc(-c2ccc(COc3ccc4c(c3)CCC(CCN3CCCCC3)C4)cc...</td>\n",
       "      <td>425.616</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>6.9135</td>\n",
       "      <td>6.455932</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL143687</td>\n",
       "      <td>COC(=O)c1cc(NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](...</td>\n",
       "      <td>745.776</td>\n",
       "      <td>5.0</td>\n",
       "      <td>9.0</td>\n",
       "      <td>4.4964</td>\n",
       "      <td>6.920819</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>min effect</td>\n",
       "      <td>CHEMBL82270</td>\n",
       "      <td>CC(C)[C@H](F)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cc...</td>\n",
       "      <td>599.748</td>\n",
       "      <td>5.0</td>\n",
       "      <td>6.0</td>\n",
       "      <td>2.4520</td>\n",
       "      <td>5.946922</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>min effect</td>\n",
       "      <td>CHEMBL84835</td>\n",
       "      <td>CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C...</td>\n",
       "      <td>581.758</td>\n",
       "      <td>5.0</td>\n",
       "      <td>6.0</td>\n",
       "      <td>2.5040</td>\n",
       "      <td>5.759451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>4</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL296166</td>\n",
       "      <td>COC(=O)[C@@H]1CC(NC(=O)[C@H](NC(=O)C[C@H](O)[C...</td>\n",
       "      <td>751.824</td>\n",
       "      <td>5.0</td>\n",
       "      <td>9.0</td>\n",
       "      <td>3.5316</td>\n",
       "      <td>6.920819</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8578</th>\n",
       "      <td>8578</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL4291981</td>\n",
       "      <td>NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc...</td>\n",
       "      <td>442.262</td>\n",
       "      <td>2.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>3.7299</td>\n",
       "      <td>6.721246</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8579</th>\n",
       "      <td>8579</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL4284110</td>\n",
       "      <td>CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C...</td>\n",
       "      <td>450.498</td>\n",
       "      <td>1.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>4.0129</td>\n",
       "      <td>8.920819</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8580</th>\n",
       "      <td>8580</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL4276834</td>\n",
       "      <td>CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C...</td>\n",
       "      <td>450.498</td>\n",
       "      <td>1.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>4.0129</td>\n",
       "      <td>8.657577</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8581</th>\n",
       "      <td>8581</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL4287483</td>\n",
       "      <td>CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(-...</td>\n",
       "      <td>463.472</td>\n",
       "      <td>1.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>4.4103</td>\n",
       "      <td>8.387216</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8582</th>\n",
       "      <td>8582</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>active</td>\n",
       "      <td>CHEMBL4282964</td>\n",
       "      <td>NC1=N[C@@]2(CO1)c1cc(-c3cncc(C#CC4CC4)c3)ccc1O...</td>\n",
       "      <td>476.536</td>\n",
       "      <td>1.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>4.4030</td>\n",
       "      <td>7.060481</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>8583 rows × 14 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      Unnamed: 0  HD  HA  logP  MW  sum bioactivity_class molecule_chembl_id  \\\n",
       "0              0   0   0     0   1    1            active       CHEMBL142715   \n",
       "1              1   0   0     1   0    1            active       CHEMBL143687   \n",
       "2              2   0   0     1   0    1        min effect        CHEMBL82270   \n",
       "3              3   0   0     1   0    1        min effect        CHEMBL84835   \n",
       "4              4   0   0     1   0    1            active       CHEMBL296166   \n",
       "...          ...  ..  ..   ...  ..  ...               ...                ...   \n",
       "8578        8578   0   0     0   0    0            active      CHEMBL4291981   \n",
       "8579        8579   0   0     0   0    0            active      CHEMBL4284110   \n",
       "8580        8580   0   0     0   0    0            active      CHEMBL4276834   \n",
       "8581        8581   0   0     0   0    0            active      CHEMBL4287483   \n",
       "8582        8582   0   0     1   0    1            active      CHEMBL4282964   \n",
       "\n",
       "                                       canonical_smiles  Molecular Weight  \\\n",
       "0     c1ccc(-c2ccc(COc3ccc4c(c3)CCC(CCN3CCCCC3)C4)cc...           425.616   \n",
       "1     COC(=O)c1cc(NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](...           745.776   \n",
       "2     CC(C)[C@H](F)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cc...           599.748   \n",
       "3     CC(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C...           581.758   \n",
       "4     COC(=O)[C@@H]1CC(NC(=O)[C@H](NC(=O)C[C@H](O)[C...           751.824   \n",
       "...                                                 ...               ...   \n",
       "8578  NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc...           442.262   \n",
       "8579  CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C...           450.498   \n",
       "8580  CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C...           450.498   \n",
       "8581  CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(-...           463.472   \n",
       "8582  NC1=N[C@@]2(CO1)c1cc(-c3cncc(C#CC4CC4)c3)ccc1O...           476.536   \n",
       "\n",
       "      Number of Hydrogen Donors  Number of Hydrogen Acceptors    OWPC  \\\n",
       "0                           0.0                           2.0  6.9135   \n",
       "1                           5.0                           9.0  4.4964   \n",
       "2                           5.0                           6.0  2.4520   \n",
       "3                           5.0                           6.0  2.5040   \n",
       "4                           5.0                           9.0  3.5316   \n",
       "...                         ...                           ...     ...   \n",
       "8578                        2.0                           7.0  3.7299   \n",
       "8579                        1.0                           7.0  4.0129   \n",
       "8580                        1.0                           7.0  4.0129   \n",
       "8581                        1.0                           7.0  4.4103   \n",
       "8582                        1.0                           7.0  4.4030   \n",
       "\n",
       "         pIC50  \n",
       "0     6.455932  \n",
       "1     6.920819  \n",
       "2     5.946922  \n",
       "3     5.759451  \n",
       "4     6.920819  \n",
       "...        ...  \n",
       "8578  6.721246  \n",
       "8579  8.920819  \n",
       "8580  8.657577  \n",
       "8581  8.387216  \n",
       "8582  7.060481  \n",
       "\n",
       "[8583 rows x 14 columns]"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "response_reg"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "aerial-industry",
   "metadata": {},
   "outputs": [],
   "source": [
    "pIC50 = response_reg.pIC50"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "geological-justice",
   "metadata": {},
   "outputs": [],
   "source": [
    "regression_data['pIC50'] = pIC50"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "classical-riding",
   "metadata": {},
   "outputs": [],
   "source": [
    "## drop rows with null values\n",
    "regression_data.dropna(inplace=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "chemical-illustration",
   "metadata": {},
   "outputs": [],
   "source": [
    "classification_data.dropna(inplace=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "planned-folder",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(6541, 387)"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "classification_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "pursuant-parks",
   "metadata": {},
   "outputs": [],
   "source": [
    "regression_data.dropna(inplace=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "infectious-morocco",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(8189, 387)"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "regression_data.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "proof-alexandria",
   "metadata": {},
   "outputs": [],
   "source": [
    "## Use Variance Threshold to drop features with low variance \n",
    "regression_data.drop(columns='Name', inplace=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "serious-oxygen",
   "metadata": {},
   "outputs": [],
   "source": [
    "classification_data.drop(columns='Name', inplace=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "solid-completion",
   "metadata": {},
   "outputs": [],
   "source": [
    "from sklearn.feature_selection import VarianceThreshold"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "id": "proved-nudist",
   "metadata": {},
   "outputs": [],
   "source": [
    "threshold = VarianceThreshold(threshold=.1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "id": "elementary-rally",
   "metadata": {},
   "outputs": [],
   "source": [
    "labels = classification_data.class_label"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "id": "seasonal-affiliate",
   "metadata": {},
   "outputs": [],
   "source": [
    "classification_data.drop(columns='class_label', inplace=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "id": "floral-sweden",
   "metadata": {},
   "outputs": [],
   "source": [
    "def variance_threshold_selector(data, threshold=0.15):\n",
    "    selector = VarianceThreshold(threshold)\n",
    "    selector.fit(data)\n",
    "    return data[data.columns[selector.get_support(indices=True)]]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "id": "configured-singles",
   "metadata": {},
   "outputs": [],
   "source": [
    "classification_data_HV = variance_threshold_selector(classification_data)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "id": "chronic-cruise",
   "metadata": {},
   "outputs": [],
   "source": [
    "classification_data_HV = pd.merge(classification_data_HV,labels,left_index=True,right_index=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "id": "lucky-finder",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>naAromAtom</th>\n",
       "      <th>nAromBond</th>\n",
       "      <th>nAtom</th>\n",
       "      <th>nHeavyAtom</th>\n",
       "      <th>nH</th>\n",
       "      <th>nC</th>\n",
       "      <th>nN</th>\n",
       "      <th>nO</th>\n",
       "      <th>nS</th>\n",
       "      <th>nF</th>\n",
       "      <th>...</th>\n",
       "      <th>SpAD_D</th>\n",
       "      <th>SpMAD_D</th>\n",
       "      <th>EE_D</th>\n",
       "      <th>VE3_D</th>\n",
       "      <th>VR1_D</th>\n",
       "      <th>VR2_D</th>\n",
       "      <th>VR3_D</th>\n",
       "      <th>MW</th>\n",
       "      <th>AMW</th>\n",
       "      <th>class_label</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>67</td>\n",
       "      <td>32</td>\n",
       "      <td>35</td>\n",
       "      <td>30</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>491.757556</td>\n",
       "      <td>15.367424</td>\n",
       "      <td>245.878778</td>\n",
       "      <td>-17.743103</td>\n",
       "      <td>432.667502</td>\n",
       "      <td>13.520859</td>\n",
       "      <td>19.423903</td>\n",
       "      <td>425.271865</td>\n",
       "      <td>6.347341</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>24</td>\n",
       "      <td>25</td>\n",
       "      <td>95</td>\n",
       "      <td>54</td>\n",
       "      <td>41</td>\n",
       "      <td>40</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>1001.421830</td>\n",
       "      <td>18.544849</td>\n",
       "      <td>500.710915</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>12.522769</td>\n",
       "      <td>35.189276</td>\n",
       "      <td>745.281086</td>\n",
       "      <td>7.845064</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>101</td>\n",
       "      <td>54</td>\n",
       "      <td>47</td>\n",
       "      <td>40</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>1001.421830</td>\n",
       "      <td>18.544849</td>\n",
       "      <td>500.710915</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>12.522769</td>\n",
       "      <td>35.189276</td>\n",
       "      <td>751.328037</td>\n",
       "      <td>7.438891</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>101</td>\n",
       "      <td>54</td>\n",
       "      <td>47</td>\n",
       "      <td>40</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>...</td>\n",
       "      <td>1001.421830</td>\n",
       "      <td>18.544849</td>\n",
       "      <td>500.710915</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>12.522769</td>\n",
       "      <td>35.189276</td>\n",
       "      <td>751.328037</td>\n",
       "      <td>7.438891</td>\n",
       "      <td>inactive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>10</td>\n",
       "      <td>11</td>\n",
       "      <td>96</td>\n",
       "      <td>47</td>\n",
       "      <td>49</td>\n",
       "      <td>35</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>817.195080</td>\n",
       "      <td>17.387129</td>\n",
       "      <td>408.597540</td>\n",
       "      <td>-22.814477</td>\n",
       "      <td>664.521515</td>\n",
       "      <td>14.138756</td>\n",
       "      <td>30.545616</td>\n",
       "      <td>655.346880</td>\n",
       "      <td>6.826530</td>\n",
       "      <td>inactive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6874</th>\n",
       "      <td>18</td>\n",
       "      <td>18</td>\n",
       "      <td>43</td>\n",
       "      <td>30</td>\n",
       "      <td>13</td>\n",
       "      <td>20</td>\n",
       "      <td>5</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>332.088977</td>\n",
       "      <td>11.069633</td>\n",
       "      <td>166.044489</td>\n",
       "      <td>-3.209592</td>\n",
       "      <td>324.625997</td>\n",
       "      <td>10.820867</td>\n",
       "      <td>17.348021</td>\n",
       "      <td>441.039545</td>\n",
       "      <td>10.256734</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6875</th>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>56</td>\n",
       "      <td>34</td>\n",
       "      <td>22</td>\n",
       "      <td>27</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>404.649799</td>\n",
       "      <td>11.901465</td>\n",
       "      <td>202.324900</td>\n",
       "      <td>-6.752213</td>\n",
       "      <td>738.417527</td>\n",
       "      <td>21.718163</td>\n",
       "      <td>22.455332</td>\n",
       "      <td>450.169191</td>\n",
       "      <td>8.038736</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6876</th>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>56</td>\n",
       "      <td>34</td>\n",
       "      <td>22</td>\n",
       "      <td>27</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>404.649799</td>\n",
       "      <td>11.901465</td>\n",
       "      <td>202.324900</td>\n",
       "      <td>-6.752213</td>\n",
       "      <td>738.417527</td>\n",
       "      <td>21.718163</td>\n",
       "      <td>22.455332</td>\n",
       "      <td>450.169191</td>\n",
       "      <td>8.038736</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6877</th>\n",
       "      <td>24</td>\n",
       "      <td>26</td>\n",
       "      <td>53</td>\n",
       "      <td>35</td>\n",
       "      <td>18</td>\n",
       "      <td>27</td>\n",
       "      <td>5</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>426.817034</td>\n",
       "      <td>12.194772</td>\n",
       "      <td>213.408517</td>\n",
       "      <td>-7.820949</td>\n",
       "      <td>565.660388</td>\n",
       "      <td>16.161725</td>\n",
       "      <td>22.182979</td>\n",
       "      <td>463.144453</td>\n",
       "      <td>8.738575</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6878</th>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>60</td>\n",
       "      <td>36</td>\n",
       "      <td>24</td>\n",
       "      <td>29</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>...</td>\n",
       "      <td>461.403604</td>\n",
       "      <td>12.816767</td>\n",
       "      <td>230.701802</td>\n",
       "      <td>-5.054996</td>\n",
       "      <td>471.158020</td>\n",
       "      <td>13.087723</td>\n",
       "      <td>22.158697</td>\n",
       "      <td>476.184841</td>\n",
       "      <td>7.936414</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>6541 rows × 157 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      naAromAtom  nAromBond  nAtom  nHeavyAtom  nH  nC  nN  nO  nS  nF  ...  \\\n",
       "0             18         19     67          32  35  30   1   1   0   0  ...   \n",
       "1             24         25     95          54  41  40   3   9   0   2  ...   \n",
       "2             18         19    101          54  47  40   3   9   0   2  ...   \n",
       "3             18         19    101          54  47  40   3   9   0   2  ...   \n",
       "4             10         11     96          47  49  35   3   9   0   0  ...   \n",
       "...          ...        ...    ...         ...  ..  ..  ..  ..  ..  ..  ...   \n",
       "6874          18         18     43          30  13  20   5   3   0   0  ...   \n",
       "6875          18         19     56          34  22  27   4   3   0   0  ...   \n",
       "6876          18         19     56          34  22  27   4   3   0   0  ...   \n",
       "6877          24         26     53          35  18  27   5   2   0   1  ...   \n",
       "6878          18         19     60          36  24  29   4   3   0   0  ...   \n",
       "\n",
       "           SpAD_D    SpMAD_D        EE_D      VE3_D       VR1_D      VR2_D  \\\n",
       "0      491.757556  15.367424  245.878778 -17.743103  432.667502  13.520859   \n",
       "1     1001.421830  18.544849  500.710915 -11.027942  676.229552  12.522769   \n",
       "2     1001.421830  18.544849  500.710915 -11.027942  676.229552  12.522769   \n",
       "3     1001.421830  18.544849  500.710915 -11.027942  676.229552  12.522769   \n",
       "4      817.195080  17.387129  408.597540 -22.814477  664.521515  14.138756   \n",
       "...           ...        ...         ...        ...         ...        ...   \n",
       "6874   332.088977  11.069633  166.044489  -3.209592  324.625997  10.820867   \n",
       "6875   404.649799  11.901465  202.324900  -6.752213  738.417527  21.718163   \n",
       "6876   404.649799  11.901465  202.324900  -6.752213  738.417527  21.718163   \n",
       "6877   426.817034  12.194772  213.408517  -7.820949  565.660388  16.161725   \n",
       "6878   461.403604  12.816767  230.701802  -5.054996  471.158020  13.087723   \n",
       "\n",
       "          VR3_D          MW        AMW  class_label  \n",
       "0     19.423903  425.271865   6.347341       active  \n",
       "1     35.189276  745.281086   7.845064       active  \n",
       "2     35.189276  751.328037   7.438891       active  \n",
       "3     35.189276  751.328037   7.438891     inactive  \n",
       "4     30.545616  655.346880   6.826530     inactive  \n",
       "...         ...         ...        ...          ...  \n",
       "6874  17.348021  441.039545  10.256734       active  \n",
       "6875  22.455332  450.169191   8.038736       active  \n",
       "6876  22.455332  450.169191   8.038736       active  \n",
       "6877  22.182979  463.144453   8.738575       active  \n",
       "6878  22.158697  476.184841   7.936414       active  \n",
       "\n",
       "[6541 rows x 157 columns]"
      ]
     },
     "execution_count": 25,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "classification_data_HV ## removing features that have a variance less than 15%"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "id": "indie-seattle",
   "metadata": {},
   "outputs": [],
   "source": [
    "regression_data_HV = variance_threshold_selector(regression_data)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "id": "changed-crown",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>naAromAtom</th>\n",
       "      <th>nAromBond</th>\n",
       "      <th>nAtom</th>\n",
       "      <th>nHeavyAtom</th>\n",
       "      <th>nH</th>\n",
       "      <th>nC</th>\n",
       "      <th>nN</th>\n",
       "      <th>nO</th>\n",
       "      <th>nS</th>\n",
       "      <th>nF</th>\n",
       "      <th>...</th>\n",
       "      <th>SpAD_D</th>\n",
       "      <th>SpMAD_D</th>\n",
       "      <th>EE_D</th>\n",
       "      <th>VE3_D</th>\n",
       "      <th>VR1_D</th>\n",
       "      <th>VR2_D</th>\n",
       "      <th>VR3_D</th>\n",
       "      <th>MW</th>\n",
       "      <th>AMW</th>\n",
       "      <th>pIC50</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>67</td>\n",
       "      <td>32</td>\n",
       "      <td>35</td>\n",
       "      <td>30</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>491.757556</td>\n",
       "      <td>15.367424</td>\n",
       "      <td>245.878778</td>\n",
       "      <td>-17.743103</td>\n",
       "      <td>432.667502</td>\n",
       "      <td>13.520859</td>\n",
       "      <td>19.423903</td>\n",
       "      <td>425.271865</td>\n",
       "      <td>6.347341</td>\n",
       "      <td>6.455932</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>24</td>\n",
       "      <td>25</td>\n",
       "      <td>95</td>\n",
       "      <td>54</td>\n",
       "      <td>41</td>\n",
       "      <td>40</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>...</td>\n",
       "      <td>1001.421830</td>\n",
       "      <td>18.544849</td>\n",
       "      <td>500.710915</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>12.522769</td>\n",
       "      <td>35.189276</td>\n",
       "      <td>745.281086</td>\n",
       "      <td>7.845064</td>\n",
       "      <td>6.920819</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>12</td>\n",
       "      <td>12</td>\n",
       "      <td>89</td>\n",
       "      <td>43</td>\n",
       "      <td>46</td>\n",
       "      <td>32</td>\n",
       "      <td>5</td>\n",
       "      <td>5</td>\n",
       "      <td>0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>...</td>\n",
       "      <td>722.294706</td>\n",
       "      <td>16.797551</td>\n",
       "      <td>361.147353</td>\n",
       "      <td>-9.084889</td>\n",
       "      <td>509.722007</td>\n",
       "      <td>11.854000</td>\n",
       "      <td>26.805622</td>\n",
       "      <td>599.348298</td>\n",
       "      <td>6.734251</td>\n",
       "      <td>5.946922</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>12</td>\n",
       "      <td>12</td>\n",
       "      <td>89</td>\n",
       "      <td>42</td>\n",
       "      <td>47</td>\n",
       "      <td>32</td>\n",
       "      <td>5</td>\n",
       "      <td>5</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>697.657502</td>\n",
       "      <td>16.610893</td>\n",
       "      <td>348.828751</td>\n",
       "      <td>-9.316617</td>\n",
       "      <td>463.913693</td>\n",
       "      <td>11.045564</td>\n",
       "      <td>25.786734</td>\n",
       "      <td>581.357720</td>\n",
       "      <td>6.532109</td>\n",
       "      <td>5.759451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>101</td>\n",
       "      <td>54</td>\n",
       "      <td>47</td>\n",
       "      <td>40</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>...</td>\n",
       "      <td>1001.421830</td>\n",
       "      <td>18.544849</td>\n",
       "      <td>500.710915</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>12.522769</td>\n",
       "      <td>35.189276</td>\n",
       "      <td>751.328037</td>\n",
       "      <td>7.438891</td>\n",
       "      <td>6.920819</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8578</th>\n",
       "      <td>18</td>\n",
       "      <td>18</td>\n",
       "      <td>43</td>\n",
       "      <td>30</td>\n",
       "      <td>13</td>\n",
       "      <td>20</td>\n",
       "      <td>5</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>332.088978</td>\n",
       "      <td>11.069633</td>\n",
       "      <td>166.044489</td>\n",
       "      <td>-3.209592</td>\n",
       "      <td>324.625997</td>\n",
       "      <td>10.820867</td>\n",
       "      <td>17.348021</td>\n",
       "      <td>441.039545</td>\n",
       "      <td>10.256734</td>\n",
       "      <td>6.721246</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8579</th>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>56</td>\n",
       "      <td>34</td>\n",
       "      <td>22</td>\n",
       "      <td>27</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>404.649799</td>\n",
       "      <td>11.901465</td>\n",
       "      <td>202.324900</td>\n",
       "      <td>-6.752213</td>\n",
       "      <td>738.417527</td>\n",
       "      <td>21.718163</td>\n",
       "      <td>22.455332</td>\n",
       "      <td>450.169191</td>\n",
       "      <td>8.038736</td>\n",
       "      <td>8.920819</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8580</th>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>56</td>\n",
       "      <td>34</td>\n",
       "      <td>22</td>\n",
       "      <td>27</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>404.649799</td>\n",
       "      <td>11.901465</td>\n",
       "      <td>202.324900</td>\n",
       "      <td>-6.752213</td>\n",
       "      <td>738.417527</td>\n",
       "      <td>21.718163</td>\n",
       "      <td>22.455332</td>\n",
       "      <td>450.169191</td>\n",
       "      <td>8.038736</td>\n",
       "      <td>8.657577</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8581</th>\n",
       "      <td>24</td>\n",
       "      <td>26</td>\n",
       "      <td>53</td>\n",
       "      <td>35</td>\n",
       "      <td>18</td>\n",
       "      <td>27</td>\n",
       "      <td>5</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>...</td>\n",
       "      <td>426.817034</td>\n",
       "      <td>12.194772</td>\n",
       "      <td>213.408517</td>\n",
       "      <td>-7.820949</td>\n",
       "      <td>565.660388</td>\n",
       "      <td>16.161725</td>\n",
       "      <td>22.182979</td>\n",
       "      <td>463.144453</td>\n",
       "      <td>8.738575</td>\n",
       "      <td>8.387216</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8582</th>\n",
       "      <td>18</td>\n",
       "      <td>19</td>\n",
       "      <td>60</td>\n",
       "      <td>36</td>\n",
       "      <td>24</td>\n",
       "      <td>29</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>461.403604</td>\n",
       "      <td>12.816767</td>\n",
       "      <td>230.701802</td>\n",
       "      <td>-5.054996</td>\n",
       "      <td>471.158020</td>\n",
       "      <td>13.087723</td>\n",
       "      <td>22.158697</td>\n",
       "      <td>476.184841</td>\n",
       "      <td>7.936414</td>\n",
       "      <td>7.060481</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>8189 rows × 157 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      naAromAtom  nAromBond  nAtom  nHeavyAtom  nH  nC  nN  nO  nS   nF  ...  \\\n",
       "0             18         19     67          32  35  30   1   1   0  0.0  ...   \n",
       "1             24         25     95          54  41  40   3   9   0  2.0  ...   \n",
       "2             12         12     89          43  46  32   5   5   0  1.0  ...   \n",
       "3             12         12     89          42  47  32   5   5   0  0.0  ...   \n",
       "4             18         19    101          54  47  40   3   9   0  2.0  ...   \n",
       "...          ...        ...    ...         ...  ..  ..  ..  ..  ..  ...  ...   \n",
       "8578          18         18     43          30  13  20   5   3   0  0.0  ...   \n",
       "8579          18         19     56          34  22  27   4   3   0  0.0  ...   \n",
       "8580          18         19     56          34  22  27   4   3   0  0.0  ...   \n",
       "8581          24         26     53          35  18  27   5   2   0  1.0  ...   \n",
       "8582          18         19     60          36  24  29   4   3   0  0.0  ...   \n",
       "\n",
       "           SpAD_D    SpMAD_D        EE_D      VE3_D       VR1_D      VR2_D  \\\n",
       "0      491.757556  15.367424  245.878778 -17.743103  432.667502  13.520859   \n",
       "1     1001.421830  18.544849  500.710915 -11.027942  676.229552  12.522769   \n",
       "2      722.294706  16.797551  361.147353  -9.084889  509.722007  11.854000   \n",
       "3      697.657502  16.610893  348.828751  -9.316617  463.913693  11.045564   \n",
       "4     1001.421830  18.544849  500.710915 -11.027942  676.229552  12.522769   \n",
       "...           ...        ...         ...        ...         ...        ...   \n",
       "8578   332.088978  11.069633  166.044489  -3.209592  324.625997  10.820867   \n",
       "8579   404.649799  11.901465  202.324900  -6.752213  738.417527  21.718163   \n",
       "8580   404.649799  11.901465  202.324900  -6.752213  738.417527  21.718163   \n",
       "8581   426.817034  12.194772  213.408517  -7.820949  565.660388  16.161725   \n",
       "8582   461.403604  12.816767  230.701802  -5.054996  471.158020  13.087723   \n",
       "\n",
       "          VR3_D          MW        AMW     pIC50  \n",
       "0     19.423903  425.271865   6.347341  6.455932  \n",
       "1     35.189276  745.281086   7.845064  6.920819  \n",
       "2     26.805622  599.348298   6.734251  5.946922  \n",
       "3     25.786734  581.357720   6.532109  5.759451  \n",
       "4     35.189276  751.328037   7.438891  6.920819  \n",
       "...         ...         ...        ...       ...  \n",
       "8578  17.348021  441.039545  10.256734  6.721246  \n",
       "8579  22.455332  450.169191   8.038736  8.920819  \n",
       "8580  22.455332  450.169191   8.038736  8.657577  \n",
       "8581  22.182979  463.144453   8.738575  8.387216  \n",
       "8582  22.158697  476.184841   7.936414  7.060481  \n",
       "\n",
       "[8189 rows x 157 columns]"
      ]
     },
     "execution_count": 27,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "regression_data_HV"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "id": "pressing-understanding",
   "metadata": {},
   "outputs": [],
   "source": [
    "## remove features that display high correlation with many othe features "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "id": "attractive-estate",
   "metadata": {},
   "outputs": [],
   "source": [
    "correlated_features_1 = set()\n",
    "corr_matrix_reg = regression_data_HV.corr() "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "id": "severe-dryer",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>naAromAtom</th>\n",
       "      <th>nAromBond</th>\n",
       "      <th>nAtom</th>\n",
       "      <th>nHeavyAtom</th>\n",
       "      <th>nH</th>\n",
       "      <th>nC</th>\n",
       "      <th>nN</th>\n",
       "      <th>nO</th>\n",
       "      <th>nS</th>\n",
       "      <th>nF</th>\n",
       "      <th>...</th>\n",
       "      <th>SpAD_D</th>\n",
       "      <th>SpMAD_D</th>\n",
       "      <th>EE_D</th>\n",
       "      <th>VE3_D</th>\n",
       "      <th>VR1_D</th>\n",
       "      <th>VR2_D</th>\n",
       "      <th>VR3_D</th>\n",
       "      <th>MW</th>\n",
       "      <th>AMW</th>\n",
       "      <th>pIC50</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>naAromAtom</th>\n",
       "      <td>1.000000</td>\n",
       "      <td>0.993928</td>\n",
       "      <td>0.239606</td>\n",
       "      <td>0.453278</td>\n",
       "      <td>0.072017</td>\n",
       "      <td>0.462269</td>\n",
       "      <td>0.248624</td>\n",
       "      <td>0.097185</td>\n",
       "      <td>0.022287</td>\n",
       "      <td>-0.034479</td>\n",
       "      <td>...</td>\n",
       "      <td>0.422854</td>\n",
       "      <td>0.434930</td>\n",
       "      <td>0.442602</td>\n",
       "      <td>-0.188380</td>\n",
       "      <td>0.023732</td>\n",
       "      <td>0.006826</td>\n",
       "      <td>0.420647</td>\n",
       "      <td>0.389347</td>\n",
       "      <td>0.082262</td>\n",
       "      <td>0.091713</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>nAromBond</th>\n",
       "      <td>0.993928</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>0.208930</td>\n",
       "      <td>0.414683</td>\n",
       "      <td>0.049646</td>\n",
       "      <td>0.440393</td>\n",
       "      <td>0.233769</td>\n",
       "      <td>0.062061</td>\n",
       "      <td>0.001044</td>\n",
       "      <td>-0.059437</td>\n",
       "      <td>...</td>\n",
       "      <td>0.379356</td>\n",
       "      <td>0.387726</td>\n",
       "      <td>0.397420</td>\n",
       "      <td>-0.181667</td>\n",
       "      <td>0.024673</td>\n",
       "      <td>0.007281</td>\n",
       "      <td>0.386832</td>\n",
       "      <td>0.344128</td>\n",
       "      <td>0.069022</td>\n",
       "      <td>0.081583</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>nAtom</th>\n",
       "      <td>0.239606</td>\n",
       "      <td>0.208930</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>0.914485</td>\n",
       "      <td>0.961796</td>\n",
       "      <td>0.942573</td>\n",
       "      <td>0.032099</td>\n",
       "      <td>0.663272</td>\n",
       "      <td>0.136320</td>\n",
       "      <td>-0.139892</td>\n",
       "      <td>...</td>\n",
       "      <td>0.892041</td>\n",
       "      <td>0.832090</td>\n",
       "      <td>0.896913</td>\n",
       "      <td>-0.172815</td>\n",
       "      <td>-0.057188</td>\n",
       "      <td>-0.066646</td>\n",
       "      <td>0.795859</td>\n",
       "      <td>0.873961</td>\n",
       "      <td>-0.596987</td>\n",
       "      <td>0.145519</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>nHeavyAtom</th>\n",
       "      <td>0.453278</td>\n",
       "      <td>0.414683</td>\n",
       "      <td>0.914485</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>0.768777</td>\n",
       "      <td>0.911479</td>\n",
       "      <td>0.222819</td>\n",
       "      <td>0.673590</td>\n",
       "      <td>0.103840</td>\n",
       "      <td>0.112764</td>\n",
       "      <td>...</td>\n",
       "      <td>0.962555</td>\n",
       "      <td>0.903675</td>\n",
       "      <td>0.967066</td>\n",
       "      <td>-0.169690</td>\n",
       "      <td>-0.062760</td>\n",
       "      <td>-0.077987</td>\n",
       "      <td>0.868914</td>\n",
       "      <td>0.970481</td>\n",
       "      <td>-0.287504</td>\n",
       "      <td>0.247673</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>nH</th>\n",
       "      <td>0.072017</td>\n",
       "      <td>0.049646</td>\n",
       "      <td>0.961796</td>\n",
       "      <td>0.768777</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>0.873065</td>\n",
       "      <td>-0.100026</td>\n",
       "      <td>0.592575</td>\n",
       "      <td>0.145201</td>\n",
       "      <td>-0.297402</td>\n",
       "      <td>...</td>\n",
       "      <td>0.758639</td>\n",
       "      <td>0.703722</td>\n",
       "      <td>0.763286</td>\n",
       "      <td>-0.158328</td>\n",
       "      <td>-0.047925</td>\n",
       "      <td>-0.052570</td>\n",
       "      <td>0.669976</td>\n",
       "      <td>0.724700</td>\n",
       "      <td>-0.749036</td>\n",
       "      <td>0.062422</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>VR2_D</th>\n",
       "      <td>0.006826</td>\n",
       "      <td>0.007281</td>\n",
       "      <td>-0.066646</td>\n",
       "      <td>-0.077987</td>\n",
       "      <td>-0.052570</td>\n",
       "      <td>-0.052967</td>\n",
       "      <td>-0.037376</td>\n",
       "      <td>-0.037811</td>\n",
       "      <td>-0.022353</td>\n",
       "      <td>-0.051835</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.063027</td>\n",
       "      <td>-0.080097</td>\n",
       "      <td>-0.065240</td>\n",
       "      <td>-0.560051</td>\n",
       "      <td>0.974390</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>0.225771</td>\n",
       "      <td>-0.085903</td>\n",
       "      <td>-0.002659</td>\n",
       "      <td>-0.049906</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>VR3_D</th>\n",
       "      <td>0.420647</td>\n",
       "      <td>0.386832</td>\n",
       "      <td>0.795859</td>\n",
       "      <td>0.868914</td>\n",
       "      <td>0.669976</td>\n",
       "      <td>0.804381</td>\n",
       "      <td>0.165462</td>\n",
       "      <td>0.598768</td>\n",
       "      <td>0.098560</td>\n",
       "      <td>0.069063</td>\n",
       "      <td>...</td>\n",
       "      <td>0.855818</td>\n",
       "      <td>0.797106</td>\n",
       "      <td>0.850134</td>\n",
       "      <td>-0.473201</td>\n",
       "      <td>0.264056</td>\n",
       "      <td>0.225771</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>0.839802</td>\n",
       "      <td>-0.257433</td>\n",
       "      <td>0.200345</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>MW</th>\n",
       "      <td>0.389347</td>\n",
       "      <td>0.344128</td>\n",
       "      <td>0.873961</td>\n",
       "      <td>0.970481</td>\n",
       "      <td>0.724700</td>\n",
       "      <td>0.834002</td>\n",
       "      <td>0.226365</td>\n",
       "      <td>0.672245</td>\n",
       "      <td>0.196425</td>\n",
       "      <td>0.174872</td>\n",
       "      <td>...</td>\n",
       "      <td>0.946715</td>\n",
       "      <td>0.893315</td>\n",
       "      <td>0.950134</td>\n",
       "      <td>-0.151850</td>\n",
       "      <td>-0.071693</td>\n",
       "      <td>-0.085903</td>\n",
       "      <td>0.839802</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>-0.145924</td>\n",
       "      <td>0.230030</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>AMW</th>\n",
       "      <td>0.082262</td>\n",
       "      <td>0.069022</td>\n",
       "      <td>-0.596987</td>\n",
       "      <td>-0.287504</td>\n",
       "      <td>-0.749036</td>\n",
       "      <td>-0.568474</td>\n",
       "      <td>0.296618</td>\n",
       "      <td>-0.256651</td>\n",
       "      <td>0.028491</td>\n",
       "      <td>0.570818</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.268674</td>\n",
       "      <td>-0.236461</td>\n",
       "      <td>-0.276183</td>\n",
       "      <td>0.103460</td>\n",
       "      <td>-0.001331</td>\n",
       "      <td>-0.002659</td>\n",
       "      <td>-0.257433</td>\n",
       "      <td>-0.145924</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>0.063908</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>pIC50</th>\n",
       "      <td>0.091713</td>\n",
       "      <td>0.081583</td>\n",
       "      <td>0.145519</td>\n",
       "      <td>0.247673</td>\n",
       "      <td>0.062422</td>\n",
       "      <td>0.169331</td>\n",
       "      <td>0.269656</td>\n",
       "      <td>0.004952</td>\n",
       "      <td>-0.043056</td>\n",
       "      <td>0.205246</td>\n",
       "      <td>...</td>\n",
       "      <td>0.159920</td>\n",
       "      <td>0.138263</td>\n",
       "      <td>0.165802</td>\n",
       "      <td>0.054968</td>\n",
       "      <td>-0.043254</td>\n",
       "      <td>-0.049906</td>\n",
       "      <td>0.200345</td>\n",
       "      <td>0.230030</td>\n",
       "      <td>0.063908</td>\n",
       "      <td>1.000000</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>157 rows × 157 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "            naAromAtom  nAromBond     nAtom  nHeavyAtom        nH        nC  \\\n",
       "naAromAtom    1.000000   0.993928  0.239606    0.453278  0.072017  0.462269   \n",
       "nAromBond     0.993928   1.000000  0.208930    0.414683  0.049646  0.440393   \n",
       "nAtom         0.239606   0.208930  1.000000    0.914485  0.961796  0.942573   \n",
       "nHeavyAtom    0.453278   0.414683  0.914485    1.000000  0.768777  0.911479   \n",
       "nH            0.072017   0.049646  0.961796    0.768777  1.000000  0.873065   \n",
       "...                ...        ...       ...         ...       ...       ...   \n",
       "VR2_D         0.006826   0.007281 -0.066646   -0.077987 -0.052570 -0.052967   \n",
       "VR3_D         0.420647   0.386832  0.795859    0.868914  0.669976  0.804381   \n",
       "MW            0.389347   0.344128  0.873961    0.970481  0.724700  0.834002   \n",
       "AMW           0.082262   0.069022 -0.596987   -0.287504 -0.749036 -0.568474   \n",
       "pIC50         0.091713   0.081583  0.145519    0.247673  0.062422  0.169331   \n",
       "\n",
       "                  nN        nO        nS        nF  ...    SpAD_D   SpMAD_D  \\\n",
       "naAromAtom  0.248624  0.097185  0.022287 -0.034479  ...  0.422854  0.434930   \n",
       "nAromBond   0.233769  0.062061  0.001044 -0.059437  ...  0.379356  0.387726   \n",
       "nAtom       0.032099  0.663272  0.136320 -0.139892  ...  0.892041  0.832090   \n",
       "nHeavyAtom  0.222819  0.673590  0.103840  0.112764  ...  0.962555  0.903675   \n",
       "nH         -0.100026  0.592575  0.145201 -0.297402  ...  0.758639  0.703722   \n",
       "...              ...       ...       ...       ...  ...       ...       ...   \n",
       "VR2_D      -0.037376 -0.037811 -0.022353 -0.051835  ... -0.063027 -0.080097   \n",
       "VR3_D       0.165462  0.598768  0.098560  0.069063  ...  0.855818  0.797106   \n",
       "MW          0.226365  0.672245  0.196425  0.174872  ...  0.946715  0.893315   \n",
       "AMW         0.296618 -0.256651  0.028491  0.570818  ... -0.268674 -0.236461   \n",
       "pIC50       0.269656  0.004952 -0.043056  0.205246  ...  0.159920  0.138263   \n",
       "\n",
       "                EE_D     VE3_D     VR1_D     VR2_D     VR3_D        MW  \\\n",
       "naAromAtom  0.442602 -0.188380  0.023732  0.006826  0.420647  0.389347   \n",
       "nAromBond   0.397420 -0.181667  0.024673  0.007281  0.386832  0.344128   \n",
       "nAtom       0.896913 -0.172815 -0.057188 -0.066646  0.795859  0.873961   \n",
       "nHeavyAtom  0.967066 -0.169690 -0.062760 -0.077987  0.868914  0.970481   \n",
       "nH          0.763286 -0.158328 -0.047925 -0.052570  0.669976  0.724700   \n",
       "...              ...       ...       ...       ...       ...       ...   \n",
       "VR2_D      -0.065240 -0.560051  0.974390  1.000000  0.225771 -0.085903   \n",
       "VR3_D       0.850134 -0.473201  0.264056  0.225771  1.000000  0.839802   \n",
       "MW          0.950134 -0.151850 -0.071693 -0.085903  0.839802  1.000000   \n",
       "AMW        -0.276183  0.103460 -0.001331 -0.002659 -0.257433 -0.145924   \n",
       "pIC50       0.165802  0.054968 -0.043254 -0.049906  0.200345  0.230030   \n",
       "\n",
       "                 AMW     pIC50  \n",
       "naAromAtom  0.082262  0.091713  \n",
       "nAromBond   0.069022  0.081583  \n",
       "nAtom      -0.596987  0.145519  \n",
       "nHeavyAtom -0.287504  0.247673  \n",
       "nH         -0.749036  0.062422  \n",
       "...              ...       ...  \n",
       "VR2_D      -0.002659 -0.049906  \n",
       "VR3_D      -0.257433  0.200345  \n",
       "MW         -0.145924  0.230030  \n",
       "AMW         1.000000  0.063908  \n",
       "pIC50       0.063908  1.000000  \n",
       "\n",
       "[157 rows x 157 columns]"
      ]
     },
     "execution_count": 30,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "corr_matrix_reg"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "id": "bigger-terrorism",
   "metadata": {},
   "outputs": [],
   "source": [
    "for i in range(len(corr_matrix_reg.columns)):\n",
    "    for j in range(i):\n",
    "        if abs(corr_matrix_reg.iloc[i, j]) > 0.8:\n",
    "            colname = corr_matrix_reg.columns[i]\n",
    "            correlated_features_1.add(colname)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "id": "bottom-strip",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'AMW',\n",
       " 'C2SP3',\n",
       " 'CIC0',\n",
       " 'CIC1',\n",
       " 'CIC2',\n",
       " 'EE_D',\n",
       " 'GGI1',\n",
       " 'GGI2',\n",
       " 'GGI3',\n",
       " 'GGI4',\n",
       " 'GGI5',\n",
       " 'Kier1',\n",
       " 'Kier2',\n",
       " 'Kier3',\n",
       " 'MIC1',\n",
       " 'MIC2',\n",
       " 'MIC3',\n",
       " 'MIC4',\n",
       " 'MIC5',\n",
       " 'MPC10',\n",
       " 'MPC2',\n",
       " 'MPC3',\n",
       " 'MPC4',\n",
       " 'MPC5',\n",
       " 'MPC6',\n",
       " 'MPC7',\n",
       " 'MPC8',\n",
       " 'MPC9',\n",
       " 'MW',\n",
       " 'McGowan_Volume',\n",
       " 'SP-0',\n",
       " 'SP-1',\n",
       " 'SP-2',\n",
       " 'SP-3',\n",
       " 'SP-4',\n",
       " 'SP-5',\n",
       " 'SP-6',\n",
       " 'SP-7',\n",
       " 'SPC-5',\n",
       " 'SPC-6',\n",
       " 'Sare',\n",
       " 'Si',\n",
       " 'Sp',\n",
       " 'SpAD_D',\n",
       " 'SpDiam_D',\n",
       " 'SpMAD_D',\n",
       " 'SpMax1_Bhm',\n",
       " 'SpMax3_Bhs',\n",
       " 'SpMax4_Bhs',\n",
       " 'SpMax5_Bhs',\n",
       " 'SpMax6_Bhs',\n",
       " 'SpMax7_Bhs',\n",
       " 'SpMax8_Bhs',\n",
       " 'SpMax_D',\n",
       " 'Spe',\n",
       " 'Sse',\n",
       " 'Sv',\n",
       " 'TIC0',\n",
       " 'TIC1',\n",
       " 'TIC2',\n",
       " 'TIC3',\n",
       " 'TIC4',\n",
       " 'TIC5',\n",
       " 'TPC',\n",
       " 'TpiPC',\n",
       " 'VP-0',\n",
       " 'VP-1',\n",
       " 'VP-2',\n",
       " 'VP-3',\n",
       " 'VP-4',\n",
       " 'VP-5',\n",
       " 'VP-6',\n",
       " 'VP-7',\n",
       " 'VPC-4',\n",
       " 'VPC-5',\n",
       " 'VPC-6',\n",
       " 'VR2_D',\n",
       " 'VR3_D',\n",
       " 'ZMIC0',\n",
       " 'ZMIC1',\n",
       " 'ZMIC2',\n",
       " 'ZMIC3',\n",
       " 'ZMIC4',\n",
       " 'ZMIC5',\n",
       " 'n5HeteroRing',\n",
       " 'nAromBond',\n",
       " 'nBonds',\n",
       " 'nBonds2',\n",
       " 'nBondsD2',\n",
       " 'nBondsM',\n",
       " 'nBondsS',\n",
       " 'nBondsS2',\n",
       " 'nBondsS3',\n",
       " 'nC',\n",
       " 'nF10HeteroRing',\n",
       " 'nFG12HeteroRing',\n",
       " 'nH',\n",
       " 'nHeavyAtom',\n",
       " 'nRing',\n",
       " 'nRotB',\n",
       " 'nRotBt',\n",
       " 'nT10HeteroRing',\n",
       " 'nT10Ring',\n",
       " 'nT5HeteroRing',\n",
       " 'nT5Ring',\n",
       " 'nT6HeteroRing',\n",
       " 'nT6Ring',\n",
       " 'nT9Ring',\n",
       " 'nTG12HeteroRing',\n",
       " 'nTG12Ring',\n",
       " 'nTRing',\n",
       " 'nX',\n",
       " 'piPC10',\n",
       " 'piPC7',\n",
       " 'piPC8',\n",
       " 'piPC9',\n",
       " 'topoDiameter',\n",
       " 'topoRadius'}"
      ]
     },
     "execution_count": 32,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "correlated_features_1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "id": "generous-confidentiality",
   "metadata": {},
   "outputs": [],
   "source": [
    "correlated_features_2 = set()\n",
    "corr_matrix_class = classification_data_HV.corr() "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "id": "municipal-northern",
   "metadata": {},
   "outputs": [],
   "source": [
    "for i in range(len(corr_matrix_class.columns)):\n",
    "    for j in range(i):\n",
    "        if abs(corr_matrix_class.iloc[i, j]) > 0.8:\n",
    "            colname = corr_matrix_class.columns[i]\n",
    "            correlated_features_2.add(colname)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "id": "rubber-brother",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'AMW',\n",
       " 'C2SP3',\n",
       " 'CIC0',\n",
       " 'CIC1',\n",
       " 'CIC2',\n",
       " 'EE_D',\n",
       " 'GGI1',\n",
       " 'GGI2',\n",
       " 'GGI3',\n",
       " 'GGI4',\n",
       " 'GGI5',\n",
       " 'Kier1',\n",
       " 'Kier2',\n",
       " 'Kier3',\n",
       " 'MIC1',\n",
       " 'MIC2',\n",
       " 'MIC3',\n",
       " 'MIC4',\n",
       " 'MIC5',\n",
       " 'MPC10',\n",
       " 'MPC2',\n",
       " 'MPC3',\n",
       " 'MPC4',\n",
       " 'MPC5',\n",
       " 'MPC6',\n",
       " 'MPC7',\n",
       " 'MPC8',\n",
       " 'MPC9',\n",
       " 'MW',\n",
       " 'McGowan_Volume',\n",
       " 'SP-0',\n",
       " 'SP-1',\n",
       " 'SP-2',\n",
       " 'SP-3',\n",
       " 'SP-4',\n",
       " 'SP-5',\n",
       " 'SP-6',\n",
       " 'SP-7',\n",
       " 'SPC-5',\n",
       " 'SPC-6',\n",
       " 'Sare',\n",
       " 'Si',\n",
       " 'Sp',\n",
       " 'SpAD_D',\n",
       " 'SpDiam_D',\n",
       " 'SpMAD_D',\n",
       " 'SpMax1_Bhm',\n",
       " 'SpMax3_Bhs',\n",
       " 'SpMax4_Bhs',\n",
       " 'SpMax5_Bhs',\n",
       " 'SpMax6_Bhs',\n",
       " 'SpMax7_Bhs',\n",
       " 'SpMax8_Bhs',\n",
       " 'SpMax_D',\n",
       " 'Spe',\n",
       " 'Sse',\n",
       " 'Sv',\n",
       " 'TIC0',\n",
       " 'TIC1',\n",
       " 'TIC2',\n",
       " 'TIC3',\n",
       " 'TIC4',\n",
       " 'TIC5',\n",
       " 'TPC',\n",
       " 'TpiPC',\n",
       " 'VP-0',\n",
       " 'VP-1',\n",
       " 'VP-2',\n",
       " 'VP-3',\n",
       " 'VP-4',\n",
       " 'VP-5',\n",
       " 'VP-6',\n",
       " 'VP-7',\n",
       " 'VPC-4',\n",
       " 'VPC-5',\n",
       " 'VPC-6',\n",
       " 'VR2_D',\n",
       " 'VR3_D',\n",
       " 'ZMIC0',\n",
       " 'ZMIC1',\n",
       " 'ZMIC2',\n",
       " 'ZMIC3',\n",
       " 'ZMIC4',\n",
       " 'ZMIC5',\n",
       " 'n5HeteroRing',\n",
       " 'nAromBond',\n",
       " 'nBonds',\n",
       " 'nBonds2',\n",
       " 'nBondsD2',\n",
       " 'nBondsM',\n",
       " 'nBondsS',\n",
       " 'nBondsS2',\n",
       " 'nBondsS3',\n",
       " 'nC',\n",
       " 'nF10HeteroRing',\n",
       " 'nFG12HeteroRing',\n",
       " 'nH',\n",
       " 'nHeavyAtom',\n",
       " 'nRing',\n",
       " 'nRotB',\n",
       " 'nRotBt',\n",
       " 'nT10HeteroRing',\n",
       " 'nT10Ring',\n",
       " 'nT5HeteroRing',\n",
       " 'nT5Ring',\n",
       " 'nT6HeteroRing',\n",
       " 'nT6Ring',\n",
       " 'nT9Ring',\n",
       " 'nTG12HeteroRing',\n",
       " 'nTG12Ring',\n",
       " 'nTRing',\n",
       " 'nX',\n",
       " 'piPC10',\n",
       " 'piPC7',\n",
       " 'piPC8',\n",
       " 'piPC9',\n",
       " 'topoDiameter',\n",
       " 'topoRadius'}"
      ]
     },
     "execution_count": 35,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "correlated_features_2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 36,
   "id": "intense-still",
   "metadata": {},
   "outputs": [],
   "source": [
    "## Remove correlated features.\n",
    "def remove_correlated_features(features, data):\n",
    "    for x in features:\n",
    "        data.drop(x, axis=1, inplace=True)\n",
    "    return data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 37,
   "id": "virgin-cloud",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\Users\\User\\anaconda3\\lib\\site-packages\\pandas\\core\\frame.py:4163: SettingWithCopyWarning: \n",
      "A value is trying to be set on a copy of a slice from a DataFrame\n",
      "\n",
      "See the caveats in the documentation: https://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#returning-a-view-versus-a-copy\n",
      "  return super().drop(\n"
     ]
    }
   ],
   "source": [
    "regression_data_HV = remove_correlated_features(correlated_features_1,regression_data_HV)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "id": "fourth-thermal",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>naAromAtom</th>\n",
       "      <th>nAtom</th>\n",
       "      <th>nN</th>\n",
       "      <th>nO</th>\n",
       "      <th>nS</th>\n",
       "      <th>nF</th>\n",
       "      <th>nCl</th>\n",
       "      <th>BCUTw-1h</th>\n",
       "      <th>BCUTp-1l</th>\n",
       "      <th>BCUTp-1h</th>\n",
       "      <th>...</th>\n",
       "      <th>n6Ring</th>\n",
       "      <th>nFRing</th>\n",
       "      <th>nF9Ring</th>\n",
       "      <th>nF10Ring</th>\n",
       "      <th>nFG12Ring</th>\n",
       "      <th>nHeteroRing</th>\n",
       "      <th>n6HeteroRing</th>\n",
       "      <th>VE3_D</th>\n",
       "      <th>VR1_D</th>\n",
       "      <th>pIC50</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>18</td>\n",
       "      <td>67</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>15.994923</td>\n",
       "      <td>6.656434</td>\n",
       "      <td>9.900787</td>\n",
       "      <td>...</td>\n",
       "      <td>5.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>-17.743103</td>\n",
       "      <td>432.667502</td>\n",
       "      <td>6.455932</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>24</td>\n",
       "      <td>95</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>18.999422</td>\n",
       "      <td>4.235250</td>\n",
       "      <td>10.961280</td>\n",
       "      <td>...</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>6.920819</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>12</td>\n",
       "      <td>89</td>\n",
       "      <td>5</td>\n",
       "      <td>5</td>\n",
       "      <td>0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>18.998411</td>\n",
       "      <td>4.603146</td>\n",
       "      <td>10.979270</td>\n",
       "      <td>...</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>-9.084889</td>\n",
       "      <td>509.722007</td>\n",
       "      <td>5.946922</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>12</td>\n",
       "      <td>89</td>\n",
       "      <td>5</td>\n",
       "      <td>5</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>15.998968</td>\n",
       "      <td>4.878313</td>\n",
       "      <td>10.980692</td>\n",
       "      <td>...</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>-9.316617</td>\n",
       "      <td>463.913693</td>\n",
       "      <td>5.759451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>18</td>\n",
       "      <td>101</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>18.999422</td>\n",
       "      <td>4.235268</td>\n",
       "      <td>10.961845</td>\n",
       "      <td>...</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>6.920819</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8578</th>\n",
       "      <td>18</td>\n",
       "      <td>43</td>\n",
       "      <td>5</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>34.970157</td>\n",
       "      <td>5.262839</td>\n",
       "      <td>12.581092</td>\n",
       "      <td>...</td>\n",
       "      <td>4.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>-3.209592</td>\n",
       "      <td>324.625997</td>\n",
       "      <td>6.721246</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8579</th>\n",
       "      <td>18</td>\n",
       "      <td>56</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>15.996941</td>\n",
       "      <td>5.125397</td>\n",
       "      <td>12.842746</td>\n",
       "      <td>...</td>\n",
       "      <td>5.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>-6.752213</td>\n",
       "      <td>738.417527</td>\n",
       "      <td>8.920819</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8580</th>\n",
       "      <td>18</td>\n",
       "      <td>56</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>15.996941</td>\n",
       "      <td>5.125373</td>\n",
       "      <td>12.830449</td>\n",
       "      <td>...</td>\n",
       "      <td>5.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>-6.752213</td>\n",
       "      <td>738.417527</td>\n",
       "      <td>8.657577</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8581</th>\n",
       "      <td>24</td>\n",
       "      <td>53</td>\n",
       "      <td>5</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>18.998409</td>\n",
       "      <td>4.119742</td>\n",
       "      <td>12.816793</td>\n",
       "      <td>...</td>\n",
       "      <td>5.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>-7.820949</td>\n",
       "      <td>565.660388</td>\n",
       "      <td>8.387216</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8582</th>\n",
       "      <td>18</td>\n",
       "      <td>60</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>15.996943</td>\n",
       "      <td>5.732930</td>\n",
       "      <td>12.846903</td>\n",
       "      <td>...</td>\n",
       "      <td>5.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>-5.054996</td>\n",
       "      <td>471.158020</td>\n",
       "      <td>7.060481</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>8189 rows × 39 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      naAromAtom  nAtom  nN  nO  nS   nF  nCl   BCUTw-1h  BCUTp-1l   BCUTp-1h  \\\n",
       "0             18     67   1   1   0  0.0  0.0  15.994923  6.656434   9.900787   \n",
       "1             24     95   3   9   0  2.0  0.0  18.999422  4.235250  10.961280   \n",
       "2             12     89   5   5   0  1.0  0.0  18.998411  4.603146  10.979270   \n",
       "3             12     89   5   5   0  0.0  0.0  15.998968  4.878313  10.980692   \n",
       "4             18    101   3   9   0  2.0  0.0  18.999422  4.235268  10.961845   \n",
       "...          ...    ...  ..  ..  ..  ...  ...        ...       ...        ...   \n",
       "8578          18     43   5   3   0  0.0  2.0  34.970157  5.262839  12.581092   \n",
       "8579          18     56   4   3   0  0.0  0.0  15.996941  5.125397  12.842746   \n",
       "8580          18     56   4   3   0  0.0  0.0  15.996941  5.125373  12.830449   \n",
       "8581          24     53   5   2   0  1.0  0.0  18.998409  4.119742  12.816793   \n",
       "8582          18     60   4   3   0  0.0  0.0  15.996943  5.732930  12.846903   \n",
       "\n",
       "      ...  n6Ring  nFRing  nF9Ring  nF10Ring  nFG12Ring  nHeteroRing  \\\n",
       "0     ...     5.0     1.0      0.0       1.0        0.0          1.0   \n",
       "1     ...     4.0     0.0      0.0       0.0        0.0          0.0   \n",
       "2     ...     2.0     0.0      0.0       0.0        0.0          1.0   \n",
       "3     ...     2.0     0.0      0.0       0.0        0.0          1.0   \n",
       "4     ...     4.0     0.0      0.0       0.0        0.0          0.0   \n",
       "...   ...     ...     ...      ...       ...        ...          ...   \n",
       "8578  ...     4.0     3.0      0.0       2.0        1.0          4.0   \n",
       "8579  ...     5.0     3.0      0.0       2.0        1.0          5.0   \n",
       "8580  ...     5.0     3.0      0.0       2.0        1.0          5.0   \n",
       "8581  ...     5.0     3.0      0.0       2.0        1.0          5.0   \n",
       "8582  ...     5.0     3.0      0.0       2.0        1.0          5.0   \n",
       "\n",
       "      n6HeteroRing      VE3_D       VR1_D     pIC50  \n",
       "0              1.0 -17.743103  432.667502  6.455932  \n",
       "1              0.0 -11.027942  676.229552  6.920819  \n",
       "2              1.0  -9.084889  509.722007  5.946922  \n",
       "3              1.0  -9.316617  463.913693  5.759451  \n",
       "4              0.0 -11.027942  676.229552  6.920819  \n",
       "...            ...        ...         ...       ...  \n",
       "8578           3.0  -3.209592  324.625997  6.721246  \n",
       "8579           4.0  -6.752213  738.417527  8.920819  \n",
       "8580           4.0  -6.752213  738.417527  8.657577  \n",
       "8581           4.0  -7.820949  565.660388  8.387216  \n",
       "8582           4.0  -5.054996  471.158020  7.060481  \n",
       "\n",
       "[8189 rows x 39 columns]"
      ]
     },
     "execution_count": 38,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "regression_data_HV"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 39,
   "id": "federal-biology",
   "metadata": {},
   "outputs": [],
   "source": [
    "classification_data_HV = remove_correlated_features(correlated_features_2, classification_data_HV)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "id": "undefined-april",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>naAromAtom</th>\n",
       "      <th>nAtom</th>\n",
       "      <th>nN</th>\n",
       "      <th>nO</th>\n",
       "      <th>nS</th>\n",
       "      <th>nF</th>\n",
       "      <th>nCl</th>\n",
       "      <th>BCUTw-1h</th>\n",
       "      <th>BCUTp-1l</th>\n",
       "      <th>BCUTp-1h</th>\n",
       "      <th>...</th>\n",
       "      <th>n6Ring</th>\n",
       "      <th>nFRing</th>\n",
       "      <th>nF9Ring</th>\n",
       "      <th>nF10Ring</th>\n",
       "      <th>nFG12Ring</th>\n",
       "      <th>nHeteroRing</th>\n",
       "      <th>n6HeteroRing</th>\n",
       "      <th>VE3_D</th>\n",
       "      <th>VR1_D</th>\n",
       "      <th>class_label</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>18</td>\n",
       "      <td>67</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>15.994923</td>\n",
       "      <td>6.656434</td>\n",
       "      <td>9.900787</td>\n",
       "      <td>...</td>\n",
       "      <td>5</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>-17.743103</td>\n",
       "      <td>432.667502</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>24</td>\n",
       "      <td>95</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>18.999422</td>\n",
       "      <td>4.235250</td>\n",
       "      <td>10.961280</td>\n",
       "      <td>...</td>\n",
       "      <td>4</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>18</td>\n",
       "      <td>101</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>18.999422</td>\n",
       "      <td>4.235268</td>\n",
       "      <td>10.961845</td>\n",
       "      <td>...</td>\n",
       "      <td>4</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>18</td>\n",
       "      <td>101</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>18.999422</td>\n",
       "      <td>4.235268</td>\n",
       "      <td>10.961845</td>\n",
       "      <td>...</td>\n",
       "      <td>4</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>-11.027942</td>\n",
       "      <td>676.229552</td>\n",
       "      <td>inactive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>10</td>\n",
       "      <td>96</td>\n",
       "      <td>3</td>\n",
       "      <td>9</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>16.003008</td>\n",
       "      <td>4.686416</td>\n",
       "      <td>10.635948</td>\n",
       "      <td>...</td>\n",
       "      <td>3</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>-22.814477</td>\n",
       "      <td>664.521515</td>\n",
       "      <td>inactive</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6874</th>\n",
       "      <td>18</td>\n",
       "      <td>43</td>\n",
       "      <td>5</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>34.970157</td>\n",
       "      <td>5.262839</td>\n",
       "      <td>12.581092</td>\n",
       "      <td>...</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>-3.209592</td>\n",
       "      <td>324.625997</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6875</th>\n",
       "      <td>18</td>\n",
       "      <td>56</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>15.996941</td>\n",
       "      <td>5.125397</td>\n",
       "      <td>12.842746</td>\n",
       "      <td>...</td>\n",
       "      <td>5</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>5</td>\n",
       "      <td>4</td>\n",
       "      <td>-6.752213</td>\n",
       "      <td>738.417527</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6876</th>\n",
       "      <td>18</td>\n",
       "      <td>56</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>15.996941</td>\n",
       "      <td>5.125373</td>\n",
       "      <td>12.830449</td>\n",
       "      <td>...</td>\n",
       "      <td>5</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>5</td>\n",
       "      <td>4</td>\n",
       "      <td>-6.752213</td>\n",
       "      <td>738.417527</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6877</th>\n",
       "      <td>24</td>\n",
       "      <td>53</td>\n",
       "      <td>5</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>18.998409</td>\n",
       "      <td>4.119742</td>\n",
       "      <td>12.816793</td>\n",
       "      <td>...</td>\n",
       "      <td>5</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>5</td>\n",
       "      <td>4</td>\n",
       "      <td>-7.820949</td>\n",
       "      <td>565.660388</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6878</th>\n",
       "      <td>18</td>\n",
       "      <td>60</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>15.996943</td>\n",
       "      <td>5.732930</td>\n",
       "      <td>12.846903</td>\n",
       "      <td>...</td>\n",
       "      <td>5</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>5</td>\n",
       "      <td>4</td>\n",
       "      <td>-5.054996</td>\n",
       "      <td>471.158020</td>\n",
       "      <td>active</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>6541 rows × 39 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      naAromAtom  nAtom  nN  nO  nS  nF  nCl   BCUTw-1h  BCUTp-1l   BCUTp-1h  \\\n",
       "0             18     67   1   1   0   0    0  15.994923  6.656434   9.900787   \n",
       "1             24     95   3   9   0   2    0  18.999422  4.235250  10.961280   \n",
       "2             18    101   3   9   0   2    0  18.999422  4.235268  10.961845   \n",
       "3             18    101   3   9   0   2    0  18.999422  4.235268  10.961845   \n",
       "4             10     96   3   9   0   0    0  16.003008  4.686416  10.635948   \n",
       "...          ...    ...  ..  ..  ..  ..  ...        ...       ...        ...   \n",
       "6874          18     43   5   3   0   0    2  34.970157  5.262839  12.581092   \n",
       "6875          18     56   4   3   0   0    0  15.996941  5.125397  12.842746   \n",
       "6876          18     56   4   3   0   0    0  15.996941  5.125373  12.830449   \n",
       "6877          24     53   5   2   0   1    0  18.998409  4.119742  12.816793   \n",
       "6878          18     60   4   3   0   0    0  15.996943  5.732930  12.846903   \n",
       "\n",
       "      ...  n6Ring  nFRing  nF9Ring  nF10Ring  nFG12Ring  nHeteroRing  \\\n",
       "0     ...       5       1        0         1          0            1   \n",
       "1     ...       4       0        0         0          0            0   \n",
       "2     ...       4       0        0         0          0            0   \n",
       "3     ...       4       0        0         0          0            0   \n",
       "4     ...       3       1        0         1          0            0   \n",
       "...   ...     ...     ...      ...       ...        ...          ...   \n",
       "6874  ...       4       3        0         2          1            4   \n",
       "6875  ...       5       3        0         2          1            5   \n",
       "6876  ...       5       3        0         2          1            5   \n",
       "6877  ...       5       3        0         2          1            5   \n",
       "6878  ...       5       3        0         2          1            5   \n",
       "\n",
       "      n6HeteroRing      VE3_D       VR1_D  class_label  \n",
       "0                1 -17.743103  432.667502       active  \n",
       "1                0 -11.027942  676.229552       active  \n",
       "2                0 -11.027942  676.229552       active  \n",
       "3                0 -11.027942  676.229552     inactive  \n",
       "4                0 -22.814477  664.521515     inactive  \n",
       "...            ...        ...         ...          ...  \n",
       "6874             3  -3.209592  324.625997       active  \n",
       "6875             4  -6.752213  738.417527       active  \n",
       "6876             4  -6.752213  738.417527       active  \n",
       "6877             4  -7.820949  565.660388       active  \n",
       "6878             4  -5.054996  471.158020       active  \n",
       "\n",
       "[6541 rows x 39 columns]"
      ]
     },
     "execution_count": 40,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "classification_data_HV"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 41,
   "id": "freelance-covering",
   "metadata": {},
   "outputs": [],
   "source": [
    "regression_data_HV.to_csv('regression_stepwise_ready.csv', index=False)\n",
    "classification_data_HV.to_csv('classification_stepwise_ready.csv', index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "complete-joint",
   "metadata": {},
   "outputs": [],
   "source": [
    "## Attempt to use stepwise wrapper function in R to choose subset of model. "
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.9.1"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}