narrowlyapplicable · May 9, 2021 06:05
diff --git a/8.1.1.add&view-structure.ipynb b/8.1.1.add&view-structure.ipynb
 {
 "cells": [
  {
   "cell_type": "markdown",
   "id": "f47b7a00-3810-4ac8-926d-078794247e20",
   "metadata": {},
   "source": [
    "# §8.1 構造修飾プログラムを自作する\n",
    "- 船津, 柴山『実践 マテリアルズインフォマティクス』より一部実行した例\n",
    "- サンプルコードになかったので、書き写しながら実行した\n",
    "  - 一部Rdkitの変更により動作しなかったため、修正を加えている。"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "2d060006-5648-4ff3-a97e-c52db33e387e",
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "\n",
    "import rdkit\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "from rdkit.Chem import Draw\n",
    "from rdkit.Chem.Draw.MolDrawing import DrawingOptions"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "7a66f789-12bf-40f0-bdcc-222e6933cff3",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "rdkit version 2021.03.1\n"
     ]
    }
   ],
   "source": [
    "print('rdkit version', rdkit.__version__)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5ab221f2-48f7-4b51-bec9-b9acebd27073",
   "metadata": {},
   "source": [
    "## フラグメントを追加する関数"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "e202b0db-a0e9-4792-b024-7983420d799c",
   "metadata": {},
   "outputs": [],
   "source": [
    "def to_mol(rdmol): # RWMol オブジェクトをMolオブジェクトに戻す\n",
    "    return Chem.MolFromSmiles(Chem.MolToSmiles(Chem.Mol(rdmol)))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "bc022235-8427-43fb-8e19-23500c4c55cf",
   "metadata": {},
   "outputs": [],
   "source": [
    "def add_fragment(origin, ix_o, fragment, ix_f):\n",
    "    editable = Chem.RWMol(origin) # RWMolに変換\n",
    "    n_atoms = len(editable.GetAtoms())\n",
    "    for a in fragment.GetAtoms():\n",
    "        editable.AddAtom(Chem.Atom(a.GetAtomicNum()))\n",
    "    \n",
    "    bonds = list(zip(*np.where(Chem.GetAdjacencyMatrix(fragment))))\n",
    "    for i, j in bonds:\n",
    "        i = int(i); j = int(j)\n",
    "        if i < j:\n",
    "            bond = fragment.GetBondBetweenAtoms(i, j) # 追加fragment内の結合情報を取得\n",
    "            editable.AddBond(i + n_atoms, j + n_atoms, bond.GetBondType()) # 追加したfragment内をつなぎ直す\n",
    "    \n",
    "    editable.AddBond(ix_o, n_atoms + ix_f, Chem.BondType.SINGLE) # 追加したfragmentと元の構造を単結合で繋ぐ\n",
    "    return to_mol(editable)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "13b294f3-3c90-4436-a3db-150a5a26375b",
   "metadata": {},
   "source": [
    "## 分子の可視化関数"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "e31d1b13-c589-45ce-a837-f61d3e4266a0",
   "metadata": {},
   "outputs": [],
   "source": [
    "def molview(mole):\n",
    "    DrawingOptions.includeAtomNumbers = True # old! not work RDKit 2020.03~\n",
    "    view = Chem.Draw.MolToImage(mole, includeAtomNumbers = True)\n",
    "    DrawingOptions.includeAtomNumbers = False # old! not work RDKit 2020.03~\n",
    "    return view"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "775d8d7b-df74-4fbc-93c3-101c5f303dab",
   "metadata": {},
   "source": [
    "- テキストにあるのはこの通りだが、RDKit2020.03.1時点で廃止されており、正しく動作しない。"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "2237362c-d97b-435f-b565-999150cbc64f",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=300x300 at 0x7F9F04624250>"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "toluene = Chem.MolFromSmiles('Cc1ccccc1')\n",
    "molview(toluene)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "13c26bce-6b10-4227-b828-e69bc83f1849",
   "metadata": {},
   "source": [
    "- 分子の番号が表示されていないことがわかる。"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "a4cdd303-5207-4284-854e-4589f1ddf989",
   "metadata": {},
   "source": [
    "正しい試行"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "9df44ee1-171d-494f-aa50-8b124871cf45",
   "metadata": {},
   "outputs": [],
   "source": [
    "def new_molview(mole):\n",
    "    for atom in mole.GetAtoms():\n",
    "        atom.SetProp('atomLabel',str(atom.GetIdx()))\n",
    "    view = Chem.Draw.MolToImage(mole)\n",
    "    return view"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "9c35d801-be1f-4b0e-89d7-acabf3201f4c",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=300x300 at 0x7F9F03F4DEE0>"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "new_molview(toluene)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5eab9859-5346-4ea4-bd38-c81c440cd666",
   "metadata": {},
   "source": [
    "## 分子の結合\n",
    "- テキスト通り、トルエンとベンゼンを結合させる"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "324d532a-7e71-434e-ba4d-cda4e389cbff",
   "metadata": {},
   "outputs": [],
   "source": [
    "benzene = Chem.MolFromSmiles('c1ccccc1')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "046c0d32-ca84-4ff6-b6e3-3c5cffde701e",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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TWUGJWJw7d65r164ODg4SicSkX8je3t7GxoZ8isViW1vb4qWW/IOtrS35LbFYTAZHRkbGxcWNHDmSrHZCLDp27Hjp0qUFCxaQ/b6IBZZR3U6fPt27d+9KlSqlpaWRFZSoRDKZzM/PLyUlZe3atbNnzwaAwsJCqVSq/6eefyQnJ0elUhmQ0M3NLTc399mzZ2RZD2Jx9+7dVq1aiUSi1NRUst8XaYNlVC8dOnS4cuXKokWLyPpkVKLQ0NDly5f7+Pjcv39fKBSa9GtJJBK5XE4+8/Pzi4qKCgoKZDIZ+STVtnjxlclkEonkyJEj2dnZ+/fvHz58uEnjWYf+/fsfP3584sSJZL8v0gbLqF7u3Lnz7bff2tvbp6am4o1MiVJSUvz8/ORy+Y0bN8hpgWZoz549Y8eOrV27Nmm7VOIYuVweGRn58ePHxYsXcxzP3KSkpDRu3JhhmMTERLLfF5WM6gsuS9K7d28AmDJlCu0g5kjTyGjixIm0s7DRtJnaunWrtjGJiYl8Pp/9eMDyY/DgwTweb+fOnbSDmDUso/pKSkoiTdzwaNuv7dq1CwCqVq2qc0UUdaSFQeXKlXNzc7WNCQoKAoDhw4dzGYxjcrn88ePHOod17tyZz+ezdNtGaiyjpfL9998DwIgRI2gHMS+fP3+uXLkyABw4cIB2Fr20bt0aAMLCwrQNsKY2U9qsWbNGKBSyH6Zz9OhRAHBycnr79i1nwSwRltFSwKNtS0R+ulhQI6Nr166BrjZTpNlBt27duAzGmVevXpEGt2fOnNE2Jjc395tvvgGA7du3c5nNEmEZLR1ydXXv3p12EHNBGhnZ2tomJyfTzlIKPXr0AIDp06drG/Dp0ydnZ2cAuHjxIpfBuPHPf/5T51MLskq6RYsWuBNaJyyjpWPdV1dpaRoZLVu2jHaW0tGnzdTSpUvBkttMaXPkyBEAcHZ2Zpmq69M1B2lgGS21n376CfBoW7VabeGNjEaOHAkAo0eP1jZAIpGQxW3Hjh3jMphJaabqO3bs0DZG0zVnzpw5XGazXFhGS80qry4DpKamWnQjoxcvXuhsM7Vt2zawrsM3p06dSm4CWKbqmzdvBoCaNWtaR4NbDmAZNQRppGxNV5cByNEeY8eOpR3EcKSm9OrVS9uAoqIiDw8PAIiMjOQymIncu3ePz+cLBAKWnxzv3r0jj61OnjzJZTaLhmXUEJqra9euXbSz0EGOpKxYseLHjx9pZzGcps3U5cuXtY05cOAAWFqbqRIplcqAgACdU/UBAwYAQP/+/TkLZgWwjBro999/B4Dq1atb+tVlgOzsbDc3NwD49ddfaWcpK7LjMyAggKXNVNOmTQFgzZo1HGczLn2m6qRrjqOjozkfvG2GsIwaSHN1rV27lnYWro0fPx6spZGRps0UyxyWdM+2lDZTJdJM1U+dOqVtTH5+PjmkfNOmTVxmswJYRg1Hri5XV1fLvboMYH2NjMhtmj5tpubNm8dlMCPq378/AAwYMIBlzNy5cwHA19e3PD/xNwyW0TL5xz/+YdFXV2lpGhktWrSIdhajkclkpIkbyzOKu3fvMgxjZ2dnibPd6OhonVP1R48eCYVCHo8XGxvLZTbrgGW0TCz66jLAqlWrAMDDw8PKGhmRw/DZm7iRdy8TJkzgMljZ5efn16lTBwA2b96sbYxSqSTnDEydOpXLbFYDy2hZkenSDz/8QDuIyb169cre3h4Azp8/TzuLkWmauLEc1ZGSkiIQCPh8vmU9zZgzZw4ANGvWTKFQaBuzY8cOAHBzc8vOzuYym9XAMlpW5OoSCARJSUm0s5gWOXHVWg+4On36NABUqlSJpZQEBwcDwKBBg7gMVhaaqfrt27e1jXn//j1pWnfkyBEus1kTLKNG8K9//QsABg8eTDuICf3xxx9kI/a7d+9oZzEVcvJ0aGiotgFv374Vi8UMw1jEA0TNVH3atGksw0g/FWs9y4obWEaNQHN1sfzMt2g5OTmkqVl4eDjtLCZ0584dhmHs7e0zMjK0jSGvswMDAznMZaDt27frnKpfvnyZYRixWIxH/ZcFllHjIFdX+/btaQcxiSlTppA16lZ/ZlqfPn0AYPLkydoGZGVlVahQAQDOnTvHZbDS0kzVjx49qm2MVCpt0KABAKxevZrLbNYHy6hxaK4u63v9EhcXRzZix8fH085icsnJyaRVTGpqqrYxZLmCn5+fOf9QGTZsmM6DcRcuXAgAjRs3Lioq4iyYVcIyajQrV64kr0StYG+PhkKhIJu1QkJCaGfhyJgxYwBg2LBh2gYUFhbWqFEDAA4dOsRlMP2dO3cOAMRi8fPnz7WNSUlJIQdc3bx5k8tsVgnLqNEUFBSQkxzN9uoywMaNG8lGbIlEQjsLR/RpxBQeHg4AdevWlclkXGbTh2aqznIIgEqlIjtHLG4ZrHnCMmpMO3fuBABPT0/rmCXpsxHbKs2aNQsAunbtqm2AQqEgx/6bYZ+i0NBQAPDx8WH5n3DPnj2W0snVImAZNSbN1cVytLgF6devn2UtkzSWzMxM8n7mwoUL2saQFWBubm5mdZ+uz1T9y5cvpJPr/v37ucxmxbCMGpl5Xl0GIBuxnZyc0tPTaWehYNmyZeyNmFQqFem0sXz5co6zaaOZqrPvqSMPf9u3b29ND/HpwjJqZJqra8WKFbSzGE6zEXvr1q20s9BRUFBAlsqy7O25cuUK2ZLw+fNnLrNps3v3bp1T9WvXrlliJ1czx6jVakBGdfXq1fbt2zs7O6elpVWsWJF98Pbt2ydNmiQSiezs7Ng/AUCfYcU/nZyc+Hy+Ad/C7Nmz169f37x589u3bxv2N1gB8p+mfv36iYmJAoGgxDFdu3Y9d+7c7Nmz165dy3G8v/ny5YuXl9enT59+//13strpa0VFRU2aNHny5MnSpUvJI1RkHLTruHXq3LkzAMyePVvnSPIq3HTEYrGrq6u7u3vdunVnzJihT/iHDx8KhUI+n8/yqro8kMvlDRs2BICIiAhtY+Lj43k8nkgkevXqFZfZvhYUFAQAnTt3ZhlDWkbXr1/fEju5mjO8GzWJhISEpk2b2tjYPH36lKwxZFdYWCiVSvX5LNXg3NxcpVKp+SpBQUHkFS0LlUrVtm3b2NjY6dOnm7rEm79Dhw4NHTrU3d09NTVVLBaXOGbYsGEHDx4cO3bsrl27OI6ncf369cDAQBsbm4SEBLLa6WvPnj3z9fWVSqUXLlwgj1CR0dCu41ZryJAhADBu3Di6MSQSSWZmZnp6elpa2vv373WOJy2F8cw0QqVSNWvWDFi3S6amppKbd1oH6MlkskaNGgHA0qVLWYb16NEDAIKCgjgLVn5gGTWV58+f29jY8Pn8xMRE2ln0lZGR4eLiAgDHjx+nncVcxMTEgK5GTIsWLdq2bRutxcI//fQT6Jqqkw6Mlt7J1WxhGTWhiRMnAkC/fv1oB9EXuYNm34hdDpFGTGa7HXbp0qW2trZXrlzRNiA7O9vd3R0A9uzZw2GucgTLqAl9+PDB0dERACxi2zK57WLfiF0+xcXFMQwjEolev35NO0vJWE72U6vVEyZMAIB27drhQlETwTJqWvPnzyf/B9MOokNBQQFp67Zu3TraWczRwIEDAWD8+PG0g5TanTt3SCdXC3q4ZHGwjJpWdnY2WToaHR1NOwsbUu7ZN2KXZykpKXTfIxlGLpf7+/sD65H+qOywjJrcunXrSIUy2+Mpk5OTyUbsW7du0c5ivsaPHw8AAwcOpB2kFNasWQMAHh4eLB1PUdnhulGTk0ql9evX//Dhg0gkcnV15fP5jo6OAoGAfDo4OAiFQnt7exsbG7FYbGtrW3wnEvkHW1tb8ltisdjGxsbe3l4oFDo4OJC/pIzx1Gp1x44dL1++PGnSJLLaCZUoIyODdJa+desW2e9r5l6/fu3t7S2RSM6cOUNWOyETwTLKhVu3bh07dmz9+vWm+Mv5fD7Z9Onk5MTj8ZydnRmGIeuWyDFF5NPFxYVhGGdnZx6PpxnP5/Nv3bq1adOmatWqJSUlkT+FtJk3b96qVasCAwPJbnoz16dPn1OnTg0fPnz//v20s1g5LKMcIduKcnJyVCoV2VxEPvPy8hQKhUQikcvl+fn5RUVF5LOgoEAmk5E/VXxvkkwmKygoIMPkcrlEIil7NpFItGnTJvI+F7HIzs6uV69eZmZmTExMly5daMdhc/To0YEDBzo7Oz958oSsdkKmU/KBC8jo7Ozs7OzsyI2hcZFiqlAo8vLySHVWqVQ5OTlqtZrsRMrOzgaArKwsACC/Qqo5+bxx40ZGRsbjx4+NHsz6uLi4hISEhISEzJ07t1OnTjwej3aikuXl5U2fPh0AVq9ejTWUA3g3Wt4lJyf7+PgwDJOUlETWPCEW5En3mzdvDhw4MHToUNpxSjZt2rQtW7a0bNkyNjbWbGu9NcEyiiAoKGjv3r34EE1PkZGRwcHBjo6OlStX/vp9YPG3gsXfBxZ/K8jyOLvs7t+/HxAQwDBMXFwcWe2ETA3LKIK3b996enpKpdJ79+6RPqCIhUKhOHz48IQJE4zyYLq4v70bJG8Ftb0bLL7SQ7PeQygUzpkzJyEhYc6cOWS1E+IAllEEADBz5syNGzd2796d9A5BOqWnp5f4PrD4W0HyPvDrt4LkQfbXj7ONEqxGjRo8Hi8xMdHe3t4ofyHSCcsoAgD4/Pmzh4dHTk7OxYsX8TBKWoq/G4T/eyuo7d1g8ZUexdd79O3bt3///m5ubpS/mfIEyyj6n2XLli1cuLBly5a3b99mGIZ2HIQsBpZR9D/5+fkeHh7v378/duwYaa2MENIHLoZA/2Nvb0/anM2bN0+hUNCOg5DFwDKK/r/x48d7eHikpKTs3buXdhaELAZO6tFfHDhwYPjw4exN3BBCxeHdKPqLoUOHNm3a9N27d3jaE0J6wrtR9HcxMTHdunVzdXV99uxZhQoVaMdByNzh3Sj6u65du3bs2DErK4scOI0QYod3o6gEcXFxAQEBIpHo6dOn33zzDe04CJk1vBtFJWjRokX//v0LCwuXLVtGOwtC5g7vRlHJnj596u3trVarHz165OXlRTsOQuYL70ZRyerXrx8UFKRUKpcsWUI7C0JmDe9GkVbv3r3z9PQsLCyMjY0NCAigHQchM4V3o0grd3f3KVOmqNXqH3/8kXYWhMwX3o0iNpombufPn+/UqRPtOAiZI7wbRWxcXFzmzp0LALNnz1apVLTjIGSO8G4U6SCVSj09PdPT0w8dOjR48GDacRAyO3g3inQQiUQLFy4EgNDQULlcTjsOQmYHyyjSbdy4cV5eXqmpqbt27aKdBSGzg5N6pJcjR44MGjTIzc0tNTUVe6UhVBzejSK9DBgwoFWrVhkZGVu2bKGdBSHzgnejSF9Xr15t3769s7NzWlpaxYoVacdByFzg3SjSV2BgYJcuXXJyclatWkU7C0JmBO9GUSkkJCQ0bdrUxsYmJSWlZs2atOMgZBbwbhSVgp+f36BBg6RSaVhYGO0sCJkLvBtFpfPixYuGDRsqlcqHDx82atSIdhyE6MO7UVQ6derUGTdunFKpJE3tEUJ4N4pK7ePHjx4eHnl5eTdv3mzdujXtOAhRhnejqNSqVKkydepUAMAD9BACvBtFhsnLy/Pw8Pj48WN0dHT37t1px0GIJrwbRYZwdHQkB+iFhITgAXqonMO7UWQgqVTaoEGD169fR0VFjRgxgnYchKjBu1FkIJFIRLrdhYaGymQy2nEQogbLKDLc6NGjvb29X758GRERQTsLQtTgpB6VycmTJ/v27Vu5cuW0tDRHR0facRCiAO9GUZn06dOnTZs2nz592rhxI+0sCNGBd6OorG7cuNGuXTsHB4dnz55VrVqVdhyEuIZ3o6is2rZt26NHD4lEsnLlStpZEKIA70aRETx8+LBJkyYODg5v3rxxcnKiHQchTmEZRcYRERHRpUuXWrVq0Q6CENewjCKEUJngs1GEECoTLKMIIVQmWEYRQqhMsIwihFCZYBlFCKEy+ZGhp5EAAAAFSURBVH+eEant1gvoYgAAARF6VFh0cmRraXRQS0wgcmRraXQgMjAyMS4wMy4xAAB4nHu/b+09BiDgAWJGBgjgBWI+IG5gZGNIAIkzszloAGlmFjaHDBDNzIiXAVNLih4ogxvoCEamDCYm5gRmlgwmFtYEVrYMJjZ2BXaODCYOzgROrgwmLu4Ebh6gIGMCD3uCCJBmY2VhZmLj4OTi5mEXh3mCgVdA23V/3VfxAyDOZOm9+5/PaNsPYm9psDugE9oAZu88nH1gyefFdiD2FWHLA87cZ+xB7KuOm/Z3HD8KZk8u198/dXUyWI1YSID97l5DCHvDIfs4hclgc756OTpIpswEs2/9KnYQXDLLFmzmdjeHsD+bwOZc6TxrL+iwE8wWAwB0pkWtttgh7QAAARF6VFh0TU9MIHJka2l0IDIwMjEuMDMuMQAAeJydlDluxDAMRXufgheIwE2iWMepBpMiRe6QPvdHKMmjTJE0FAT7f9B6EBf4gLE+ztvXN+zF53EACZAC4J/b3eGTEfGIz1+wmCEPxUVMdTCwRBThFf5DPO9JoaJmuhRWqjkKF7fWLgpyy1GktC59nRWeuaXu0p0mhUp1pWxdxFceQdGavAtGRvXqDDNLihInOj3qQia5To88mHDlRupJihRcnRkU72lKJ37U1Gpu6oJCWHHlJt6T1aXSsF7zomopSgwZz+cwoQKiyyx1mXjVbUK1bULZNqH6poXyHXEYHVwmFNE2BMTb8PiPPNF+IzKB09wB3t7P4wdBbrM3Xjg2nQAAALR6VFh0U01JTEVTIHJka2l0IDIwMjEuMDMuMQAAeJw1jssNAzEIRFvJMZEwAgYb0B5TyraxxQdbChfQ03z43nrv0fE/Xs97CEeIZtIwRjgWXUPZI5x6y9TpTYwr1tKDxLYGvBJpJAwT0zyiLE0n5VkudYJQtrCJd1ITadv0lgubGdDhwqmIRCMNtIGu1tspUy8HXWDpkgMqERukmlZbJOaU/qORilfQ7kxghyyZsYF7WNDn+QEJvTV3MKB82gAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f9f0470d3f0>"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "add_fragment(toluene, 2, benzene, 0) # オルト"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "d18bbee1-4fa9-4870-8835-f510acc0f5ba",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f9f0470d710>"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "add_fragment(toluene, 3, benzene, 0) # メタ"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "d4db0f88-773b-4032-9a0b-3cc72e2092c3",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f9f0470da80>"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "add_fragment(toluene, 4, benzene, 0) # パラ"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "900c04d1-e92a-4278-bc44-76e91b201f45",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "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": "3.8.5"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
 }
No results found