chemical_reaction.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# 化学反应"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 1.SMARTS创建反应"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Rdkit中提供了基于SMARTS的化学反应操作，可以通过SMARTS或rxn反应文件构建反应模式，再对指定的反应物进行匹配，将匹配上的结构按反应模式进行合成。"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    " - 从SMARTS创建一个反应模式：Chem.ReactionFromSmarts()<br />\n",
    "下面这个反应表示一个羧基，与至少带有一个氢的氮原子反应，形成酰胺\n",
    " - 定义反应物：reactants\n",
    " - 进行一个反应：RunReactants(reactants, maxProducts)<br />\n",
    "对反应物依次进行反应，返回结果为一个元组"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1\n"
     ]
    }
   ],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem import AllChem as Chem\n",
    "rxn = Chem.ReactionFromSmarts('[C:1](=[O:2])-[OD1].[N!H0:3]>>[C:1](=[O:2])[N:3]')\n",
    "reactants = (Chem.MolFromSmiles('CC(=O)O'), Chem.MolFromSmiles('NC'))\n",
    "products = rxn.RunReactants(reactants)\n",
    "print(len(products))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    " - 看看反应方程式"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=1200x100 at 0x7832348>"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "img = Chem.Draw.ReactionToImage(rxn, subImgSize=(300, 100))\n",
    "img"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "img.save('data/chemical_reaction_1.png')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    " - 元组中的每个元素（也是个元组）对应着一个产物。"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=200x200 at 0x7A50108>"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "print(len(products[0]))\n",
    "img = Chem.Draw.MolToImage(products[0][0], size=(200, 200))\n",
    "img"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "img.save('data/chemical_reaction_2.png')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    " - 用含两个羧基的化合物与甲胺反应，对应着两种匹配的方式，会产生两个反应结果，在不同的位置上形成了酰胺键"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=200x200 at 0x7A50C88>"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "double = Chem.MolFromSmiles('C(COC(=O)O)C(=O)O')\n",
    "Chem.Draw.MolToImage(double, size=(200, 200))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=400x200 at 0x7A53748>"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "reacts = (double, Chem.MolFromSmiles('NC'))\n",
    "ps = rxn.RunReactants(reacts)\n",
    "print(len(ps))\n",
    "img = Chem.Draw.MolsToGridImage([x[0] for x in ps], molsPerRow=2)\n",
    "img"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [],
   "source": [
    "img.save('data/chemical_reaction_3.png')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 2.rxn文件创建反应"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    " - 还可以通过MDL rxn文件来创建反应"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdChemReactions.ChemicalReaction at 0x7a55b20>"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import os\n",
    "from rdkit.Chem import RDConfig\n",
    "rxn_file = os.path.join(RDConfig.RDDocsDir, 'Book\\data\\AmideBond.rxn')\n",
    "rxn = Chem.ReactionFromRxnFile(rxn_file)\n",
    "rxn"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open(rxn_file) as f:\n",
    "    file = f.read()\n",
    "# print(file)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    " - 查看反应模版（反应物）数量：GetNumReactantTemplates()\n",
    " - 查看产物模版（产物）数量：GetNumProductTemplates()\n",
    " - 其他进行反应及查看产物的方法一样"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2\n",
      "1\n"
     ]
    }
   ],
   "source": [
    "print(rxn.GetNumReactantTemplates())\n",
    "print(rxn.GetNumProductTemplates())"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 3.产物后处理"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    " - 做一个更复杂的反应，例如1,3丁二烯与乙烯加成反应<br />\n",
    "反应物在反应模板中可以有多种映射方式，所以产生了多种产物"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "4"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rxn = Chem.ReactionFromSmarts('[C:1]=[C:2].[C:3]=[*:4][*:5]=[C:6]>>[C:1]1[C:2][C:3][*:4]=[*:5][C:6]1')\n",
    "ps = rxn.RunReactants((Chem.MolFromSmiles('OC=C'), Chem.MolFromSmiles('C=CC(N)=C')))\n",
    "len(ps)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    " - 查看一下产生的所有分子"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=800x200 at 0x7A5EDC8>"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "img = Chem.Draw.MolsToGridImage([x[0] for x in ps], molsPerRow=4)\n",
    "img"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [],
   "source": [
    "img.save('data/chemical_reaction_4.png')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    " - 或者这么看"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7a569f0>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7a56a50>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7a56ab0>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "image/png": 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trq4uq9UaGRlJRBEREWaz+dmzZ7KLGpnGxkaDwaDT6Yho9uzZdrvd7XbLLgo0DzEKI3P//n1PEs2aNUsrSdTV1WWxWHgnkQkTJlgslu7ubtlFwRiBGIXRuHjxYkZGBv+7eM2aNefPn5dd0Wu53e6ioqK5c+cSkU6ny8/Pb2hokF0UjCmIURilwXdpdDqdwWBobm6WXdRQly9fXrduHY/79PT0M2fOyK4IxiDEKAjhbff4miHedk8la4YePHjgaW03c+ZMtLYD/0GMgg/U1tZ62u4lJibKXcE+fO/A06dPJdYDYx5iFHymtLR0yZIlPEy3bNly8+bNwNfgcDgWLFjgWZhVV1cX+Bog2CBGwZf6+vo83T1CQkKMRmPA2u5VVlbm5ubyAF20aFFxcXFgjguAGAXf473mQkJCPL3m+vr6AnO46Ohofx8OYAjEKPhLAKaHfPLLe04HePIL4IEYBf9yOBzz58/3x8XK0tLSpUuX8lfevHmzlEuxAAwxCgHA3xXOh7fOVbUwAAAxCgHik4Wcql2mCsEMMQoBNeptRW632263x8bGqnnTFAQnxCgE2ig2uWtoCz8EIcQoyOFlyyWNNpSCoIIYBZne0AC0u7tb6+1NIUjoGGMEINWpU6cKCgquX79ORFlZWYqiNDY2mkymhoYGIsrLy/v+++89vfcB1AYxCqrgcrl+/PHHL7/8sqWlRa/Xu91uIkpPT1cUZf369bKrA3gTxCioSHt7u9VqbWhoKC8v37Nnz2effcbflxRAzRCjoDp8TPILpgDqhxgFABCil10AAIC2IUYBAIQgRgEAhCBGAQCE/B9p3ddhPd6HdQAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7a56930>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "from IPython.display import display\n",
    "for p in ps:\n",
    "    display(p[0])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    " - 可以通过字典来获得不重复的结构"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['NC1=CCC(O)CC1', 'NC1=CCCC(O)C1']"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "uniqps = {}\n",
    "for p in ps:\n",
    "    smi = Chem.MolToSmiles(p[0])\n",
    "    uniqps[smi] = p[0]\n",
    "sorted(uniqps.keys())"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    " - 此外，需要注意的是，通过化学反应产生的分子，是没有经过核对的，可以手动检查一下：SanitizeMol()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'C1=CC=CC=C1'"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rxn = Chem.ReactionFromSmarts('[C:1]=[C:2][C:3]=[C:4].[C:5]=[C:6]>>[C:1]1=[C:2][C:3]=[C:4][C:5]=[C:6]1')\n",
    "ps = rxn.RunReactants((Chem.MolFromSmiles('C=CC=C'), Chem.MolFromSmiles('C=C')))\n",
    "Chem.MolToSmiles(ps[0][0])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=150x150 at 0x7A49608>"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.Draw.MolToImage(ps[0][0], size=(150, 150))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [],
   "source": [
    "Chem.Draw.MolToFile(ps[0][0], 'data/chemical_reaction_5.png', size=(150, 150))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'c1ccccc1'"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.SanitizeMol(ps[0][0])\n",
    "Chem.MolToSmiles(ps[0][0])"
   ]
  }
 ],
 "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": "3.7.4"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 4
}