{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Example lactam analysis using a single cores on a very large dataset."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "IPythonConsole.ipython_useSVG=True\n",
    "from rdkit.Chem import rdRGroupDecomposition\n",
    "from rdkit.Chem.rdRGroupDecomposition import RGroupDecomposition\n",
    "import pandas as pd\n",
    "from rdkit.Chem import PandasTools\n",
    "from IPython.display import HTML\n",
    "from rdkit import rdBase\n",
    "rdBase.DisableLog(\"rdApp.debug\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
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      ],
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x17cf8006a40>"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "core = Chem.MolFromSmiles('O=C1C([*])C2N1C(C(O)=O)=C([*])CS2')\n",
    "core"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "To use RGroupDecomposition:\n",
    "  \n",
    "  1. construct the class on the core rg = RGroupDecomposition(core)\n",
    "  2. Call rg.Add( mol ) on the molecules.  If this returns -1, the molecule is not\n",
    "     compatible with the core\n",
    "  3. After all molecules are added, call rg.Process() to complete the rgroup\n",
    "     decomposition."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Added 1194 to RGroup Decomposition out of 4340\n"
     ]
    }
   ],
   "source": [
    "ps = rdRGroupDecomposition.RGroupDecompositionParameters()\n",
    "ps.rgroupLabelling = rdRGroupDecomposition.RGroupLabelling.MDLRGroup\n",
    "rg = RGroupDecomposition(core,ps)\n",
    "\n",
    "mols = []\n",
    "count = 0\n",
    "for line in open(\"compounds.txt\"):\n",
    "    sm = line.split()[-1]\n",
    "    m = Chem.MolFromSmiles(sm)\n",
    "    if m:\n",
    "        count += 1\n",
    "        mols.append(m)\n",
    "        idx = rg.Add(m)\n",
    "rg.Process()\n",
    "print (\"Added %s to RGroup Decomposition out of %s\"%(idx, count))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "It is useful to disable logging here.  When making RGroup renderings there \n",
    "are a lot of sanitization warnings."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit import RDLogger\n",
    "RDLogger.DisableLog(\"rdApp.*\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The RGroupDecomposition code is quite compatible with the python pandas integration.\n",
    "Calling rg.GetRGroupsAsColumns() can be sent directly into a pandas table.\n",
    "\n",
    "**n.b.** You need to call PandasTools.ChangeMoleculeRendering(frame) to allow the molecules\n",
    "to be rendered properly."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "      <th>Core</th>\n",
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       "      <th>R2</th>\n",
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       "      <th>1</th>\n",
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       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 10008 characters]\" alt=\"Mol\"/></div></td>\n",
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       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 9520 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 8492 characters]\" alt=\"Mol\"/></div></td>\n",
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       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 11340 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 9640 characters]\" alt=\"Mol\"/></div></td>\n",
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       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 9520 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 8444 characters]\" alt=\"Mol\"/></div></td>\n",
       "    </tr>\n",
       "    <tr>\n",
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       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 9712 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 8492 characters]\" alt=\"Mol\"/></div></td>\n",
       "    </tr>\n",
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       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 9688 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 11864 characters]\" alt=\"Mol\"/></div></td>\n",
       "    </tr>\n",
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       "      <th>10</th>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 11764 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 9488 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 8492 characters]\" alt=\"Mol\"/></div></td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                                                 Core  \\\n",
       "0   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "1   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "2   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "3   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "4   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "5   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "6   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "7   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "8   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "9   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "10  <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "\n",
       "                                                   R1  \\\n",
       "0   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "1   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "2   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "3   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "4   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "5   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "6   <rdkit.Chem.rdchem.Mol object at 0x0000017C8AF...   \n",
       "7   <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...   \n",
       "8   <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...   \n",
       "9   <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...   \n",
       "10  <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...   \n",
       "\n",
       "                                                   R2  \n",
       "0   <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...  \n",
       "1   <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...  \n",
       "2   <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...  \n",
       "3   <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...  \n",
       "4   <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...  \n",
       "5   <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...  \n",
       "6   <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...  \n",
       "7   <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...  \n",
       "8   <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...  \n",
       "9   <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...  \n",
       "10  <rdkit.Chem.rdchem.Mol object at 0x0000017C93E...  "
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from rdkit.Chem import Draw\n",
    "ps = rdRGroupDecomposition.RGroupDecompositionParameters()\n",
    "ps.rgroupLabelling = rdRGroupDecomposition.RGroupLabelling.MDLRGroup\n",
    "rg = RGroupDecomposition(core,ps)\n",
    "\n",
    "idx = 0\n",
    "for m in mols:\n",
    "    idx = rg.Add(m)\n",
    "    if idx>=10:\n",
    "        break\n",
    "rg.Process()\n",
    "cols = rg.GetRGroupsAsColumns()\n",
    "#Draw.MolsToGridImage(cols['R1'])\n",
    "frame = pd.DataFrame(cols)\n",
    "PandasTools.ChangeMoleculeRendering(frame)\n",
    "frame"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['*NC(=O)/C(=N\\\\O)c1csc(N)n1 |atomProp:0.dummyLabel.R1|',\n",
       " '*NC(=O)/C(=N\\\\O)c1csc(N)n1 |atomProp:0.dummyLabel.R1|',\n",
       " '*NC(=O)/C(=N\\\\O)c1csc(N)n1 |atomProp:0.dummyLabel.R1|',\n",
       " '*NC(=O)/C(=N\\\\OC)c1csc(N)n1 |atomProp:0.dummyLabel.R1|',\n",
       " '*NC(=O)/C(=N\\\\O)c1csc(N)n1 |atomProp:0.dummyLabel.R1|',\n",
       " '*NC(=O)/C(=N\\\\OCC(C)C)c1csc(N)n1 |atomProp:0.dummyLabel.R1|',\n",
       " '*NC(=O)/C(=N\\\\OCCF)c1csc(N)n1 |atomProp:0.dummyLabel.R1|',\n",
       " '*NC(=O)/C(=N\\\\O)c1csc(N)n1 |atomProp:0.dummyLabel.R1|',\n",
       " '*NC(=O)/C(=N\\\\O)c1csc(N)n1 |atomProp:0.dummyLabel.R1|',\n",
       " '*NC(=O)/C(=N\\\\O)c1csc(N)n1 |atomProp:0.dummyLabel.R1|',\n",
       " '*NC(=O)/C(=N\\\\OC1CCCC1)c1csc(N)n1 |atomProp:0.dummyLabel.R1|']"
      ]
     },
     "execution_count": 24,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "r1s = [Chem.MolToCXSmiles(x) for x in cols['R1']]\n",
    "r1s"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "<path class=\"atom-17\" d=\"M 333.3 725.9 L 335.3 729.1 Q 335.5 729.5, 335.9 730.0 Q 336.2 730.6, 336.2 730.6 L 336.2 725.9 L 337.0 725.9 L 337.0 732.0 L 336.2 732.0 L 334.0 728.5 Q 333.8 728.1, 333.5 727.6 Q 333.3 727.1, 333.2 727.0 L 333.2 732.0 L 332.4 732.0 L 332.4 725.9 L 333.3 725.9 \" fill=\"#0000FF\"/>\n",
       "</svg>"
      ],
      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "execution_count": 25,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Draw.MolsToGridImage([Chem.MolFromSmiles(x) for x in r1s])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "frame = pd.DataFrame(rg.GetRGroupsAsColumns())\n",
    "PandasTools.ChangeMoleculeRendering(frame)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "collapsed": true
   },
   "source": [
    "Just show the first few (for speed and to keep the notebook small)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Core</th>\n",
       "      <th>R1</th>\n",
       "      <th>R2</th>\n",
       "      <th>R3</th>\n",
       "      <th>R4</th>\n",
       "      <th>R5</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 12788 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 9448 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 8672 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,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\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,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\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 4468 characters]\" alt=\"Mol\"/></div></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 12792 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 9504 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 10296 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,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\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,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\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 4468 characters]\" alt=\"Mol\"/></div></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 12792 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 9504 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 8628 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,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\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,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\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 4468 characters]\" alt=\"Mol\"/></div></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 11244 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 9524 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 8520 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,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\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAMgAAADICAIAAAAiOjnJAAAABmJLR0QA/wD/AP+gvaeTAAAJjklEQVR4nO3cW0gUfx/H8dnyvLnYUmmiJf9Io/TRxIwiQSgLOmHlRRkVFZ0E6WASmod0sYOioURlESmdId2LxIvcyqIL6QQVpJ3LMkvKUtPYtc3n4kfD0uo6686np6f/53X13XFmZ4I3zu7MmKavr08iUtuw//UB0N+JYREEwyIIhkUQDIsgGBZBMCyCYFgEwbAIgmERBMMiCIZFEAyLIBgWQTAsgmBYBMGwCIJhEQTDIgiGRRAMiyAYFkEwLIJgWATBsAiCYREEwyIIhkUQDIsgGBZBMCyCYFgEwbAIgmERBMMiCIZFEAyLIBgWQTAsgmBYBMGwCIJhEQTDIgiGRRAMiyAYFkEwLIJgWATBsAiCYREEwyIIhkUQDIsgGBZBMCyCYFgEwbAIgmERBMMiCIZFEAyLIBgWQTAsgmBYBMGwCIJhEQTDIgiGRRAMiyAYFkEwLIJgWATBsAiCYREEwyIIhkUQDIsgGBZBMCyCYFgEwbAIgmERhJvjH1+9erWxsbHfH2m1Wp1ON27cuPDwcC8vL1cOorW1tbq62naJj4/P2rVrXXlPe52dnadOnfpl4ebNm4cPH67ujv589fX1t27dEnNSUtI///yjZKuWlpYzZ86IOTIyct68eQ5WHiSs2tras2fPOl7Hzc0tPj5+3bp18fHxSo7PXkZGxuXLl22XjB49WvWwCgoK7MPauHHjvzCsS5culZSUiDk8PFxhWC9fvty1a5eY169f7zgsFU6F379/N5lMycnJqamp3759c3Zzo9H4S1UIDQ0Np0+fRu+FZIP8xrIVGRmp0+nkl93d3c3NzR8/fpSXVFVVdXZ2njhxws1N6du2t7fn5OSIOSQkxGKxvHv3TvkhKWQ2m9PT0/v6+iRJ8vPzGzt27EDnd1KLE2Hl5eXFxsb+svDhw4dFRUUmk0m8rKurO3fu3KpVqxS+Z25u7qdPn8Scn5+/Z88e5cejXElJyfPnz8WcnZ1tNBoReyFbrp4KIyIiKisrly9fLi8pKysTvxsGde3ataqqKjEnJibOmTPHxYPpV2Nj49GjR8UcGxtre6iEo8JnLI1Gk5eXJ58lW1pampqaBt3q27dvmZmZYtbpdLm5ua4fiT2r1bpjx47e3l5Jktzd3QsLCzUaDWJH9At1rmP5+vrOmjVLfvno0aNBN9m7d+/r16/FvHv3bn9/f1WO5BfHjh27f/++mFNSUkJDQxF7IXuqXSANCgqS5/b2dscr37t3r6KiQsxTp05duXKlWodh682bN8XFxWIOCQnZunUrYi/UL9XCEqcbwfGVod7e3rS0NKvVKkmSm5tbYWHhsGHq3wDo6+tLT0/v6ekRLw0Gg4tXcckpTnwrdOzJkyfyPGbMGAdrlpWVPX78WMybNm2aMmWKwl2Yzeb8/Hwxe3l5ZWdnO1j5woULN27cEPOSJUtmz56tcC+kCnXCevXqlXyLQKPRREdHD7Tms2fPDh06JOagoKDt27cr34vFYjl58qSYR4wY4SCstra2vLw8Met0OvlSGf02KoTV0dGRkpIinwqnT58eGBjY75o/fvxIS0szm83iZUFBgY+Pj+sHYC8rK6ujo0OeQd8M/g41NTUvXrxQsqbC1YShh2U2m1+9elVfX19eXv7+/XuxUKPRZGRkDLRJRUXF7du3xbx48eKEhIQh790Bk8lUU1Mj5ujo6OTkZKc2//Lli3yQaBqNZgg3wYYsISHB/oPmkSNHEPtyIqzExMRB18nKypo2bVq/P2ppadm/f7+YfX19h3CR3cvLq6CgQMzu7u79rtPV1SXfKB3aN4OmpqY1a9Y4e2xDo9Vqnz179nv2JUlSc3NzcHDw79mXah/e9Xq9wWBYsmTJQCtkZmZ+/fpVzBkZGQEBAc7uwt3dfdBHHgwGQ2trq5g3b948efJkZ/cycuRI0K9Sex4eHpMmTfo9+5Ikydvb235hWFiYn5+fks27urqUXKEUVAhLr9fv3Llz2bJlvr6+A61TXV1dV1cn5qioKOU3E53S0NAgPzAUFBS0bdu2IbxJWFhYZWWlqsf1RyspKZk/f76SNW/evBkXF6fwbZ0Iq7i4WL40YLFYVq9e/eXLF0mSOjo6YmJiHFT1+fNn+cQnTk+IR6AsFsuuXbvk25S4bwakhBOfPyZMmPCfn2JiYtLT08Vyq9WamZnp4MZzdna2/HTNhg0bwsPDXTnigRQXFz99+lTMuG8GpNDQT4WrV68+c+aMOOneuXPHaDQuXbrUfrXr16/bPnZsNBpra2sHek/5Yaz29vYZM2aIubCwcNDfwLaPMEiS1NDQIG9u78OHD/IcFxcnbkunpaUlJSU53gspN/Swhg8fvm/fvsTERPG7Kj8/PyEhwf6EePfuXduX8oUJx6xWq3yLWr4t48CDBw9s7ym1tbUp2YskSc3NzWLo6upSuAkp4dJNumnTpi1evFjMbW1tpaWlahwS/Q1c/VaYm5trMpm6u7slSTp+/PiKFSsmTJhgu8LChQsnTpyo8N1ycnLEeUqn0xUVFYmFUVFRg244c+bM8vJyhXs5ePCg/MTY4cOHxTeJiIgIhZuTEq6GFRAQkJqaKq589vb27t69+/z587YrhIaGKn8K6sCBA2Lw9PRctGiR8sMIDg5WfunP9m91FixYMNC1VnKFCs+rbNmyRf77oRs3bsjXq1TX09Mz+yensqPfT4Ww3N3dbR8fyMnJkW8zq8tqtTb+JD94Q38mdZ6wmzt3rvzA0+vXr5V/3KG/lWqPbhoMBg8PDzGXlpa+fftWrXem/0eDfHjX6/Xjx48Xs6enp4M1Q0JCUlNTL168KF5WVFRkZWU5ezSBgYHikWW9Xm//U61We+XKFTG78jSzv7+//I/6dxo1apT85V2r1SrcytvbW97K8UPCkiRpFP4NIJFT+N8YEQTDIgiGRRAMiyAYFkEwLIJgWATBsAiCYREEwyIIhkUQDIsgGBZBMCyCYFgEwbAIgmERBMMiCIZFEAyLIBgWQTAsgmBYBMGwCIJhEQTDIgiGRRAMiyAYFkEwLIJgWATBsAiCYREEwyIIhkUQDIsgGBZBMCyCYFgEwbAIgmERBMMiCIZFEAyLIBgWQTAsgmBYBMGwCIJhEQTDIgiGRRAMiyAYFkEwLIJgWATBsAiCYREEwyIIhkUQDIsgGBZBMCyCYFgEwbAIgmERBMMiCIZFEAyLIBgWQTAsgmBYBMGwCIJhEQTDIgiGRRAMiyAYFkEwLIJgWATBsAiCYREEwyIIhkUQDIsgGBZBMCyCYFgE8V95nZQT30l8HQAAAGB6VFh0cmRraXRQS0wgcmRraXQgMjAyMy4wOS4xcHJlAAB4nHu/b+09BiDgZ0AAJiBmBOIGRkYGDQYwhwdCS7DogCSDTLiB8iIgIXElqGKYTgd7oMYlEK7DfiBbBcQSAwD5Hgiz4gsXUwAAAK56VFh0TU9MIHJka2l0IDIwMjMuMDkuMXByZQAAeJx9T0EOwiAQvO8rJvFSDzYL1hgOHkppqjEFQ6l/8O7/U1CxbUyc5TAsM8ssIcGb6+OJL6QhAvjPUUrhvmdm6pEIdNtdLJpQ69xp3GjDAAkRHbHWyjq4PncEzuDyeIjjGDsu+QXMJAsl/CYJPtJfZQXfeTfehlMhUG2zr7Vm9eE7gnbWzBFESro0LJ/TPe8WOU2H+DzC9sNPvgAAAHV6VFh0U01JTEVTIHJka2l0IDIwMjMuMDkuMXByZQAAeJyL9oiN1rIyiVWo0TDQMzfVMdCx1oUyNHUSS/JzA4ryC6wM9DKLPXMLcjKTM0v0DK0M9XLzcxyBkr6JBX6luUmpRXomQMGU0tzcSp/EpNQcvSCTGgCbVxwGfZ06vAAAAABJRU5ErkJggg==\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 4468 characters]\" alt=\"Mol\"/></div></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 12792 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 9504 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 8500 characters]\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAMgAAADICAIAAAAiOjnJAAAABmJLR0QA/wD/AP+gvaeTAAACFElEQVR4nO3SwQ3AIBDAsNL9dz6WIEJC9gR5ZM3MB6f9twN4k7FIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLhLFIGIuEsUgYi4SxSBiLxAYhCgSN2aqNlwAAADx6VFh0cmRraXRQS0wgcmRraXQgMjAyMy4wOS4xcHJlAAB4nHu/b+09BiDgZ8AEDYzcIiBanAtIMMKFxQC2SgQgdr2QoAAAAGl6VFh0TU9MIHJka2l0IDIwMjMuMDkuMXByZQAAeJzjUgCBIBfvzBIFODBy4eJSUDDAgywtLRXCjA0MDLh8FUAMBSdXd08/BecQRyeYiLN/qF9IMFA1FKKqdAzx94WJuPq5YPBhJgHZXACo8SAZXbj4qwAAACN6VFh0U01JTEVTIHJka2l0IDIwMjMuMDkuMXByZQAAeJwDAAAAAAGa8gpjAAAAAElFTkSuQmCC\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,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\" alt=\"Mol\"/></div></td>\n",
       "      <td style=\"text-align: center;\"><div style=\"width: 200px; height: 200px\" data-content=\"rdkit/molecule\"><img src=\"data:image/png;base64,[encoded data, 4468 characters]\" alt=\"Mol\"/></div></td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>"
      ],
      "text/plain": [
       "<IPython.core.display.HTML object>"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "f2 = pd.DataFrame(frame.head())\n",
    "PandasTools.ChangeMoleculeRendering(f2)\n",
    "HTML(f2.to_html())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3 (ipykernel)",
   "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": "3.10.8"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 1
}
