adelenelai/delete-one-match-at-a-time.ipynb

## delete-one-match-at-a-time.ipynb
{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "2eb27a15",
   "metadata": {},
   "source": [
    "# Delete One Substructure Match at a time\n",
    "\n",
    "Adelene Lai\n",
    "2022-07-07\n",
    "\n",
    "`DeleteSubstructs` deletes *all* matching substructures (atoms or molecular fragments) in a given molecule. \n",
    "\n",
    "What if you just want to delete *one* at a time?"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "d4d9a45a",
   "metadata": {},
   "outputs": [],
   "source": [
    "import rdkit\n",
    "import rdkit.Chem as Chem\n",
    "import rdkit.Chem.rdmolops\n",
    "import rdkit.Chem.Draw as Draw\n",
    "from rdkit.Chem import rdDepictor\n",
    "rdDepictor.SetPreferCoordGen(True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "9f425772",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x10c18d780>"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m1 = Chem.MolFromSmiles('CCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCC')\n",
    "m1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "5722a74f",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x10c18de40>"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "patt = Chem.MolFromSmarts('[#6&H2]-[#6&H2]-[#6&H2]-[#6&H2]-[#6&H3]')\n",
    "patt"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d71e5a27",
   "metadata": {},
   "source": [
    "## There are multiple substructure matches in the molecule:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "18cf0b03",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "((4, 3, 2, 1, 0), (18, 19, 20, 21, 22))"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m1.GetSubstructMatches(patt)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "0eab9968",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x10c18d780>"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m1"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "50baf4a9",
   "metadata": {},
   "source": [
    "## `DeleteSubstructs` deletes both matches in one go\n",
    "\n",
    "For some applications, this could be undesirable."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "1f9ab2f9",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x10c18dea0>"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.DeleteSubstructs(m1,patt)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d1c3c8f1",
   "metadata": {},
   "source": [
    "## Use `ReplaceCore` instead of `DeleteSubstructs` "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "502f4cce",
   "metadata": {},
   "outputs": [],
   "source": [
    "m1d=Chem.ReplaceCore(m1,patt)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "3c4352bf",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<PIL.Image.Image image mode=RGBA size=500x200>"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "molfrags = Chem.GetMolFrags(m1d,asMols=True)\n",
    "Draw.MolsToImage(molfrags,subImgSize=(500,200))"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "f289cf87",
   "metadata": {},
   "source": [
    "## Replace dummy using `datamol`"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "4d7c0228",
   "metadata": {
    "collapsed": true
   },
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/Users/adelene.lai/opt/anaconda3/envs/rdkit-env/lib/python3.10/site-packages/tqdm/auto.py:22: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n",
      "  from .autonotebook import tqdm as notebook_tqdm\n"
     ]
    }
   ],
   "source": [
    "import datamol as dm"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "ec5d8008",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[08:00:04] WARNING: not removing hydrogen atom without neighbors\n"
     ]
    }
   ],
   "source": [
    "foo=dm.remove_dummies(m1d) "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "af128be3",
   "metadata": {},
   "outputs": [],
   "source": [
    "m2 = Chem.GetMolFrags(foo,asMols=True) "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "261943fd",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAfQAAADICAYAAAAeGRPoAAAdmUlEQVR4nO3dd3iUZb4+8DshCRCCEEogQgCpBgyhI0WqrqhY1rLiSvTH7hFlj8bIojEgRlYksJwTQNa94FyeoxxwPetalmDDYChShVBkJSFIM/QWQgohZb6/Px5nJgkTGJJ5yzy5P9fFNUNm3plvJsnc71MnQEQERERE5NcCrS6AiIiI6o6BTkREpAEGOhERkQYY6ERERBpgoBMREWmAgU5ERKQBBjoREZEGGOhEREQaYKATERFpgIFORESkAQY6ERGRBhjoREREGmCgExERaYCBTkREpAEGOhERkQYY6ERERBpgoBMREWmAgU5ERKQBBjoREZEGGOhEREQaYKATERFpgIFORESkAQY6ERGRBhjoREREGmCgExERaYCBTkREpAEGOhERkQYY6ERERBpgoBMREWmAgU5ERKQBBjoREZEGGOhEREQaYKATERFpgIFORESkAQY6ERGRBhjoREREGmCgExERaYCBTkREpAEGOhERkQYY6ERERBpgoBMREWmAgU5ERKQBBjoREZEGGOhEREQaYKATERFpgIFORESkgSCrCyCiGpw7B1y6BISFAa1aAYE8/yaimvEdgshOtm0DHn8caNkSaN0a6NIFaNMGaNYMePBBID3d6gqJ7G/fPuCPfwT69lV/P6GhQPv2wJgxwPz5wMWLVldoiAAREauLIKr3RIBp04AFC9R1QL0BtWkDXLgAHDni/vrEicB//zcQEmJZuUS25HAAiYnq76iiwv314GCgrMz9/xYt1N/QQw+ZXqKR2EInsoMZM4DUVBXacXHATz8BubnAjh3AoUPq+h/+oO67YgXw+99bWy+RHf3hD8B//IcK80ceATZsAEpKgNJS4Px54MMPgR491Enyo48C//yn1RX7FFvoRFbLzAQGDVKti2nTVJdgTebOBZKS1PW0NOD++82pkcjuVq0CHnhAXf/Tn4CZMz3fr6AAGDcO2LxZDW1lZ6s5KhpgoBNZLS5OtbpvuUW9uVyrK93hAAYOBHbuBEaNAtauNa1MIlsbNkyF9NChwMaNQEBAzfc9fBiIjgauXAHmzHGfJPs5drkTWcnhAD7/XF2fOPH64+KBgcAzz6jrGzYA+fnG1kfkD44dU2EOqG73a4U5oE6enb1bH31kbG0mYqATWSknxz3jduhQ745x3s/hUGPsRPXd1q3u6yNGeHfM6NHqcu9eoKjI9zVZgIFOZKWTJ93XO3b07phOnTwfT1Rf5eaqy0aNgKgo747p1k1dVlQAJ04YU5fJGOhEViosdF9v0sS7Y8LC3NcLCnxbD5E/unRJXTZt6v0xN93kvq7JunQGOpGVKof45cveHVNc7L5eOdyJ6ivn3JPSUu+PqXzfxo19W49FGOhEVqq8XMbbbr/K99NkuQ1RnbRooS4LCtS6c2+cOXP18X6OgU5kpehod+sgM9O7YypPhOvf3/c1Efmb3r3VpcOhJrl5Y88eddm6NRAZaUxdJmOgE1kpOFitJwe8Xz7z4Yfqsk8fICLCiKqI/Evfvu4xcW93f/v0U3U5cuT1l7n5CQY6kdWmTFGX27e7w7om334LfPGFuv7v/25sXUT+olEjtUETAPz1r8CpU9e+/4cfAj/+qK4/+6yxtZmIO8UR2cH996sNZho1ApYuVW9O1VsNq1apr+fnA0OGAN99BzRoYE29RHZz8iQQE6P2bO/XT22N3K7d1ff75hu1z3thITB+vPq70gQDncgOLlxQby5btqj/9+ihPuqxdWsgL0+F9+7d6rbbbgO+/trzmxVRfbZmDfDrX6uwDgsDJkwABg9W3fEnTgCrV6t/ImrcPT1dq2ErBjqRXVy+DPznf6qPfrxw4erbmzZV21pOn151DS0Rue3eDcTHq5NgT4KCgH/7N/VBR82amVqa0RjoRHZTXg5s2wYcPKiCvXlztTvc0KH8DHQib+3dC2RkAEePqq1dW7RQq0ruvhto08bq6gzBQCeyi/JytZQmKAiIjb369n37VCu+Z09tNsIg8rmyMtXlHhzseeOlvDx1GR5ubl0m4Cx3Irs4fx4YMEC1IDx54gl1+4ED5tZF5E+++Ua1xidMuPq20lJ1W9u25tdlAgY6ERGRBhjoREREGmCgExERaYCBTuQvnPNXNdmmkoh8i4FOZBcMbKK6u9bfkeZ/Ywx0IiIiDTDQiYiINMBAJyIi0gADnchfaD7+R0R1w0AnsgsGNlHdcVIcERER+TMGOhERkQYY6ERERBoIsroAIlIqADiiouBo1QoNPdxe0qoVGkRFAQEBCDa7OCKyPbbQiWzitAhCcnPR+fRpj7cPOHsWIbm5yDG5LiJ/sgpAAIAHPNxW8sttjU2tyDwMdCIi0ob8MpM9wMNM9mvdpgMGOhERkQYY6ERERBpgoBP5Cd27C4mobhjoRDbBwCaiumCgExGRNjgpjoiIiPwaA52IiEgDDHQiP6F7dyER1Q0DncgmGNhEVBcMdCIi0gYnxREREZFfMzTQy8rKjHx4v+RwOOBwOKwug4iINGNYoGdnZyMqKgqLFi1CRUWFUU/jN3766Sf85je/wfPPP4+ePXviH//4h9Ul2UJubi6eeuopJCUlYeDAgdi0aZPVJVkmKCgInTt3RocOHXDs2DE89dRTSElJwV133YV9+/ahffv26Ny5M0JCQqwu1TK5ubl48sknsXjxYjz77LM4e/as1SXZwokTJ/C73/0O7777LpKTk1FcXGx1SbZw6tQpPP/881i+fDmWLFmifxaJQRITEwWAAJC+ffvK+vXrjXoqW7t48aJMmzZNQkJCBIA0btzY9br86le/kh9//NHqEi1x6dIlSUxMlIYNGwoAadKkiQCQgIAAiYuLk+PHj1tdoiUKCwtlxowZ0qhRIwEgYWFhAkBCQkLk5Zdflvz8fKtLtERRUZG88cYbEhoaWuV1ad68uaSmpkppaanVJVri8uXLMnv2bNffj/N1iYqKkr/97W/icDisLtF0paWlcvLkSXnzzTflpptuEgDStGlTASC9e/eWlStXSl5entVlGsKwQBcRSUtLk1tuucUVYOPHj5dDhw4Z+ZS2UVFRIcuWLZM2bdpUCarc3FxZunSptG7dWgBIUFCQTJ48Wc6ePWt1yaZwOByybNkyadu2ret1eeyxxyQ7O1uSk5NdQRYaGirJycly+fJlq0s2hcPhkI8++kg6dOhQ5XXZtWuXxMfHS4MGDQSAtGzZUhYuXCjl5eVWl2yatLQ06dSpU5X3kYyMDBk/frzra926dZNVq1ZZXaqp0tLSpHPnzlVel88++0yGDBni+trAgQNl8+bNVpdqqvT0dImOjna9Bnfeeae88847V71WBw8etLpUnzM00EVEiouLZe7cua4zpMaNG0tiYqJcunTJ6Ke2zNatW2Xw4MGuX55BgwbJli1bqtzn/PnzEh8fL0FBQQJAWrRoIQsXLpSysjKLqjbe999/f9WbzaZNm6rc5+eff5a4uDjXfaKiomTZsmUWVWyO7du3y7Bhw1zfc//+/WXjxo1V7pOZmSl33HGH6z79+vWTDRs2WFSxOap/z556+tLT06VXr15V3rz/9a9/WVSxOfbt2yd3332363uOjo6Wr7/+2nW7p5PmuLg4OXnypIVVGy8rK0vuuece1+vSo0cP+eKLL1y3X7lyRRYuXOhqtYeEhEh8fLxWvV6GB7rTsWPHJC4uTgICAgSAtGvXTpYtW6ZVl1Bubm6V77F9+/bX/R6zsrJk3Lhxrl/CW2+9Vb766isTqzZebX72a9euldjYWNfrMmrUKNm9e7eJVRvv+PHjMnnyZAkMDBQAEhkZKUuXLpWKiooaj/HUWj1y5IiJVRvv7NmzN9QrUVpaKgsXLpRmzZoJAAkODpb4+Hi5ePGiyZUby9kIcL4uzkZATa9LYWGhJCcnVxnWSk5OlpKSEpMrN9aFCxeqNI7Cw8Nl7ty5cuXKFY/3r/53d/PNN1/3785fmBboTp5aaf7eJVRUVCTJycmu8fHQ0FBJTEyUgoICrx/DU/eZv3cJOXtnnON6N9o74xy2iIiIEAASGBgocXFxcvr0aYMrN5azpeDstbrRlkJRUVGV17U2v2925AxmZwvqRoP53LlzWg5POF+X5s2bu16XGxmmO3DggDz22GOu95auXbvKRx99ZHDVxisrK/M4fHnmzBmvjt++fbsMHTrU9boMGDDgqh5Df2N6oIvo0yXkHPfs2LFjlXHP2raYdOoS8tSSrO38iby8PElMTHRNLLzeGbid+fLErTY9QnaVlpYmXbp0qdJ1XtsJozt37pQRI0ZoMSnXl0MKa9askdtuu831WGPHjpW9e/f6uGJzrFmzRmJiYlzfy5gxY+SHH3644cepae7K0aNHDajaeJYEupM/dwnt2LHjqnHP7777zieP7c9dQt6Me9ZWdna23HvvvTWOkdnZ9cY962LdunXSp08f12P/v0cfFdm1yyePbbi9eyX+0Uddtffq1Uu++eYbnzy0p0m5hw8f9sljG23//v1y3333uWrv3r27Tyb9OVv74eHhrtb+otdfF/GTWd+OnBx59MEHq0yGXLlyZZ0f15lFzkm5zizyt0m5lga6kz91CdVm3LO2/KlL6EbHPesiPT1devbs6ZPWnNGqdwNfb9yztiqvqlg5aJBIYKBIXJzIqVM+fR6fOX9eJD5eJChIDg0bJuHh4YZMCq1p2MeuwxPVe6OaN28uc+fO9Xkjp/Kk3PWxsSItWogsXChi1+GJggKR5GSRhg3ls5EjDWv8+fukXFsEulP1bpSxY8fWqhvFCFZ1h9u9S6iu4551fd7qE6HsMjzhqT4zlideyssTSUgQCQ4WAUSaNxdZsEDELuu0y8pEFi0SCQ9X9QUFicTHy4Xz5w19WrtPyrVqvsiRH34QGTVK/SwAkdhYkXXrDH3OG1JRIfJf/yUSEaHqCwyUkuefl1MGn6hmZGRI7969XVk0evRo2bNnj6HP6Qu2CnQR90SHVq1aVZnoYOU6bTtMWLNjl5Cn9Z5mt5Srt4BbtWpl+UQoWyyl2r9fZPx49xt19+4iVq/TXrNGJCbGXdOYMSImn7Bv27ZNbr/9dtfPxtOSUrNVDw9LVnSkpYl07uz+2YwfL2L1niFbt4oMHuyuadAgERN/Vs6TLOekO+dJlreT7qxgu0B3ssM6bU/jnlYvKbNDl9D11ntaITMzU4YPH+6qqV+/fj6b0+Ato8Y96yQ9XaRXL/eb4p13iph9cpGTI/LYY+4aunYVsXBIraZJuUa3+qqzw99yFVeuqG73pk3VzykkRA2LmL1nSG6uGi4KCFB1tG8vsmyZiEW9KRcuXPCbSbm2DXQnK9Zp3+h6TytY0SV0o+s9rZCWluZadWDWOm2zxj1rrbRUvVE3a6beIIOD1Ru1N8MiJ0+KrFgh8uabIomJIrNni/zf/4l400qpNO4pgEiTJur/NnldrJqUa8fetiqOHxeZPFnNwwBEbr5ZZOlS1f19PYWFIqtXi7z3nshf/qJ+d3bs8O7YoiL1+9G4sXre0FD1O2eT+Q7+MCnX9oHuZEa3d13Xe5rNrC6huq73NJunfQGSk5OluLjYp8/jd+vkz51TQd6ggXrDbNmy5olQR4+KPP64u5VU/V9goMjTT6vAr66iQrWo2rRx3zcuzvN9bSAnJ6fKpNxu3boZMim3pm2P7TIf5irffy8yZIj7Zz5woEhNe4YcOyYyaZL75K36v7ZtRVJTPc/lcDhUj03Hjuq+AQGqR8emGyZVX2I5fvx4+emnn6wuS0T8KNBFat6QwxfbyNpi3LOWPHUJ+Wp4wlfrPa1g5DptW4x71lZmpsgdd7jfbPv1E6m81ezevSKRkeq2Bg1E7rtPJCVFtdJmz1bd9s6g79hRdak7bdgg0rev+7HvuEM9nx8wcp22N9se25LDoU7O2rZ1h231k7OdO6vePmSIyIsvikyfLvL737uDGhC5666qLe4dO0SGDXPf3r+/iMlDZbVR02Rgqyfl+lWgO/lynbYtxz1rKTs7+6qx7S+//LJWj1W91WLnpYTXU32d9siRI2sdvrYb96yLtDSRTp3UG+miReprBQUi3bqpr0VFqTdrT9avVy18/DIz2tlN/cYbthj3rC1fT8qtPrven/aUqOLSJZFXXnG3wP/3f9XXz59XP2vnyd22bVcfW16uWufOnqG4OPdtDzygvhYZqbrp/ex1OXHihEyePNk1POtcxmzV8KxfBrpTXdZp237csw7q0iVUUFDgt5v9XEtdu8dtP+5ZW0VFVZe1zZ3rnhB1vTkZa9e6W+p//av78ebPF/Hx8IbZ6jqPRtsPpTpwQAW780TtpZfc8yMOHLj2sX/+s7sl7uwRyskRSUoyf+Kdj+3YsaPKpFxfbjR2I/w60EVufJ2234171tKNdglV/7hX5+vib9vxXo/zRM55wuI8katpYp/fjXvWlXPpUuVW1LXce6+6f58+xtZlkdrs8OfLbY9traRE7XMAiEybdv37l5e7u98nTjS8PLP5eivw2vD7QHfypgXl1+OeteTsErrWznbefNyrbjwNtXz++edV7uO34561dfSouwX1ySfeHfM//+MeO71wwdj6LORpG9nqIW3ktse2tGmT+/fFU1e7Jy+/7O5i15RZk3I90SbQnTyNcS5YsECfcc9a8rT3/KeffqrNh3vUlqfJkBkZGXqMe96oL75wv0F7O2s3M9N9jB9MZqqL6pNynd3oR44c0fJT3q7rnXfcEye9HZL78EP374tdtyX2ESs+PEm7QHdKT093zVh17uMcFhYmc+bM8f9xz1pyOByyfPlyadeuXZXXJTQ0VGbNmmXKGaQdXblyRebPn+8anqi87/fMmTOlsLDQ6hLNsXy5+83W2617f/7ZfUxamrH12URubq789re/db1RN2nSRJyrbqZNm2b5TGfTzJqlfu4tWnh/zNq17t+XffsMK81OMjIyJDY21tVoePXVVw17rgAREWiqvLwcS5cuRZMmTfD9999j5syZiIyMtLosyxUVFSElJQUdOnTApk2b8NZbb6F9+/ZWl2W506dPY8aMGYiJicGWLVswb948dOzY0eqyzPP++8CkSep6YSHQpMn1jzl1CnD+TX38MfDII4aVZzfr16/HXXfdBRFBWFgYNm3ahJ49e1pdlnleew146y2gbVvg5EnvjtmyBRg6VF3PzAT69TOuPhtxOBxYsWIFkpKSsHr1atx2222GPI/WgU5EN+Czz4CHH1bXT5xwB/W1ZGcD0dHq+rffAmPGGFefzcyYMQNz5sxBUFAQysvL8fHHH+ORenRCgz//GUhMVCd+hYXeHbN6NTBunLp+8CDQubNx9dlQaWkpQkJCDHv8QMMemYj8S+XeiAMHvDsmJ8fz8Zo7fPgwUlNTERAQgBdffBEAMHXqVBQXF1tcmYmcvXpFRcDp094dc/CgugwKUi37esbIMAcY6ETk1Lu3u5t9/Xrvjlm3Tl1GRABduhhSlh1NmzYNJSUliIuLw7x58xAbG4uff/4ZCxcutLo08wwe7L6+ebN3x2zcqC5jYoDQUN/XVM8x0IlICQoCfv1rdf2994CSkmvfPz8fWLFCXZ8wwdjabGTt2rX49NNPERYWhpSUFDRo0AALFiwAAKSkpODEiRMWV2iSLl3USSAAvPvu9e9/+jSwcqW6Xp+GJkzEQCcitz/+UQX74cPA1KlqPrInFRXAc88BZ88CjRsD8fHm1mmRiooKJCQkAACSkpJw8803AwBGjx6Nhx9+GIWFhUhKSrKwQpNNnaouv/wS+OCDmu/n/H0pLgaaNQOeecac+uobw+bPE5F/+tOf3EuL7r1XfcKWcw1+ebnax33UKPd9nNu+1gPvvPOOAJBbbrnlquWvhw4dkkaNGklAQIBs3brVogpN5nC4dwsMChJ57TWR6vve79mjPpTF+ftSz/YAMRNnuRPR1ebMAd54AygrU/9v1Ei1rC5eBK5ccX8tNRWYMsWqKk2Vl5eH7t2749y5c/jkk0/wsHNFQCXTp09HSkoKbr/9dmzevBkBAQEWVGqy4mLgiSeAtDT1/wYNgK5dgbAwtVrCuaQtOBh4+23VUidDMNCJyLMDB4C//EUtNTpyRAV5o0Zq7PSee4AXXgA6dLC6StPEx8dj8eLFGD16NDIyMjzep7CwED169MCJEyewfPlyTJw40eQqLfTPfwJLlqgJlZXnX0RGAvfdp5a4de1qWXn1AQOdiLxz+bIaL6+HsrKyEBsbC4fDgZ07d6K3czKYB++//z4mTZqEdu3aYf/+/WjizQY9OikrA86dUy338HCgRQurK6o3OCmOiLxTT8McAF566SWUlZXhueeeu2aYA8DTTz+NQYMG4fjx45g3b55JFdpIcLBqlXfpwjA3GVvoRETXsHLlSjz00EMIDw9HTk4OWrVqdd1jtmzZgmHDhqFhw4bIyspCp06djC+U6j220ImIalBaWopXXnkFADBr1iyvwhwAhgwZgieeeAIlJSVITEw0skQiF7bQiYhqMG/ePLz66quIjo7Gnj17EBwc7PWxx48fR48ePVBUVIR169Zh5MiRBlZKxBY6EZFHp0+fRkpKCgBgwYIFNxTmANCuXTtX6z4hIQEVFRU+r5GoMgY6EZEHSUlJyM/Px4MPPoi77767Vo/x8ssvo1OnTti9ezfee+89H1dIVBW73ImIqtm5cycGDhyIoKAg7N27F927d6/1Y/3973/HhAkTEBERgZycHDRr1syHlRK5sYVORFSJiCAhIQEOhwMvvfRSncIcAB5//HGMGDECZ86cwezZs31UJdHV2EInIqrkgw8+wMSJE9GmTRvs37/fJy3qXbt2YcCAAT5p8RPVhC10IqJfFBcXY/r06QCAuXPn+qx7vG/fvpg0aRJKS0sxbdo0nzwmUXVsoRMR/WLmzJmYPXs2+vXrh+3btyMw0HdtnjNnzqB79+7Iz8/HV199hXHjxvnssYkAttCJiAAAubm5SE1NRUBAABYtWuTTMAeAiIgIV+t/6tSpKHN+kh2RjzDQiYigQra4uBhPPvkkhg8fbshzJCQkoHv37sjKysKSJUsMeQ6qv9jlTkT13saNGzFixAg0btwYWVlZ6GDgx8LWZm94Im+whU5E9ZrD4UBCQgJEBElJSYaGOQDXRjV5eXmYNWuWoc9F9Qtb6ERUry1ZsgRTpkxBVFQUsrOzERoaavhz7tu3D3369IHD4cCuXbsQExNj+HOS/thCJ6J66+LFi3j99dcBAKmpqaaEOQD07NkTkydPRkVFBRISEkx5TtIfA52I6q1Zs2bh7NmzGD58OB555BFTn/vNN99Ey5YtkZGRgbS0NFOfm/TELnciqpeysrIQGxsLh8OBzMxMxMbGml7D4sWLER8fjy5duuDHH39Ew4YNTa+B9MEWOhHVS8614M8884wlYQ4AU6ZMQUxMDA4ePIi3337bkhpIH2yhE1G9s2rVKjzwwAO2WDr27bff4s4770TTpk2xf/9+REZGWlYL+Te20ImoXqm8n3pycrLl68DHjh2L+++/HwUFBZg5c6altZB/YwudiOqV+fPn45VXXkF0dDT27NmD4OBgq0vCwYMH0atXL5SVlWHr1q0YOHCg1SWRH2ILnYjqjTNnzuCtt94CoJap2SHMAaBLly544YUXqmxyQ3SjGOhEVG988MEHyM/Px/jx4233aWevvfYaIiIisHXrVmzfvt3qcsgPscudiOqVVatW4dZbb0W3bt2sLuUqn3/+OSIjI9G/f3+rSyE/xEAnIiLSALvciYiINMBAJyIi0gADnYiISAMMdCIiIg0w0ImIiDTAQCciItIAA52IiEgDDHQiIiINMNCJiIg0wEAnIiLSAAOdiIhIAwx0IiIiDTDQiYiINMBAJyIi0gADnYiISAMMdCIiIg0w0ImIiDTAQCciItIAA52IiEgDDHQiIiINMNCJiIg0wEAnIiLSAAOdiIhIAwx0IiIiDTDQiYiINMBAJyIi0gADnYiISAMMdCIiIg0w0ImIiDTAQCciItIAA52IiEgDDHQiIiINMNCJiIg0wEAnIiLSAAOdiIhIAwx0IiIiDTDQiYiINMBAJyIi0gADnYiISAMMdCIiIg0w0ImIiDTAQCciItIAA52IiEgDDHQiIiINMNCJiIg0wEAnIiLSwP8HjviY4a377HEAAAAASUVORK5CYII=\n",
      "text/plain": [
       "<PIL.Image.Image image mode=RGBA size=500x200>"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Draw.MolsToImage(m2,subImgSize=(500,200))"
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python [conda env:rdkit-env] *",
   "language": "python",
   "name": "conda-env-rdkit-env-py"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.10.4"
  }
 },
 "nbformat": 4,
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