Notebooks/Landrum_Whats_New.ipynb

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    "# What's new since last year's UGM?\n",
    "# 2019 RDKit UGM Edition\n",
    "\n",
    "Not an exhaustive list, just some examples. Covers 2018.09, 2019.03, and some of the forthcoming 2019.09 release."
   ]
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    "## Big code changes\n",
    "\n",
    "\n",
    "\n",
    "\n",
    "### Backwards incompatible changes\n",
    "(Ongoing)\n",
    "\n",
    "We've started to gradually make changes to the code that may be either backwards incompatible or may change the default results. These are documented in a section of the release notes and are generally tagged with `Changes Results` in github.\n",
    "\n",
    "Here are examples from the three releases covered here:\n",
    "#### 2018.09\n",
    "```\n",
    "This release includes a set of changes to make the default arguments to common\n",
    "functions less error prone (github #1679).\n",
    "- GetAtomSmiles() now generates isomeric SMILES by default.\n",
    "- The ringMatchesRingOnly option to the FindMCS() function now applies to\n",
    "  atom-atom matches as well as bond-bond matches.\n",
    "- The Python functions EmbedMolecule() and EmbedMultipleConfs() now use the\n",
    "  ETKDG algorithm by default instead of standard distance geometry.\n",
    "```\n",
    "#### 2019.03\n",
    "```\n",
    "- The fix for github #2245 means that the default behavior of the MaxMinPicker\n",
    "  is now truly random. If you would like to reproduce the previous behavior,\n",
    "  provide a seed value of 42.\n",
    "- The uncharging method in the MolStandardizer now attempts to generate\n",
    "  canonical results for a given molecule. This may result in different output\n",
    "  for some molecules.\n",
    "```\n",
    "#### 2019.09 (not yet complete)\n",
    "```\n",
    "- The atomic van der Waals radii used by the RDKit were corrected/updated in #2154.\n",
    "  This leads to different results when generating conformations, molecular volumes,\n",
    "  and molecular shapes. \n",
    "- As part of the enhancements to the MolDraw2D class, we changed the type of\n",
    "  DrawColour from a tuple to be an actual struct. We also added a 4th element to\n",
    "  capture alpha values. This should have no affect on Python code (the alpha\n",
    "  value is optional when providing color tuples), but will require changes to C++\n",
    "  and Java/C# code that is using DrawColour.\n",
    "- When reading Mol blocks, atoms with the symbol \"R\" are now converted into\n",
    "  queries that match any atom when doing a substructure search (analogous to \"*\"\n",
    "  in SMARTS). The previous behavior was to only match other dummy atoms/\n",
    "- When loading SDF files using PandasTools.LoadSDF(), we now default to\n",
    "  producing isomeric smiles in pandas tables.  To reproduce the original\n",
    "  behavior, use isomericSmiles=False in the call to the function.\n",
    "- The SMARTS generated by the RDKit no longer contains redundant wildcard\n",
    "  queries. This means the SMARTS strings generated by this release will generally\n",
    "  be different from that in previous releases, although the results produced by\n",
    "  the queries should not change.\n",
    "```\n",
    "\n",
    "### Move from epydoc to sphinx autodoc (affects documentation)\n",
    "(Release 2018.09)\n",
    "\n",
    "epydoc is no longer maintained and does not work with Python 3. Sphinx autodoc is under active development, integrates better with the rest of the RDKit documentation system, and looks better. Unfortunately some documentation needs to be reformatted in order to look good; this is an ongoing process. *You* can help here!\n"
   ]
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    "## 2019 Google Summer of Code Project\n",
    "\n",
    "RDKit-Neo4J integration\n",
    "\n",
    "Student: Evgeniy Sorokin\n",
    "\n",
    "Mentors: Christian Pilger (BASF), Stefan Armbruster (Neo4J), Greg Landrum\n",
    "\n",
    "GitHub URL: https://github.com/rdkit/neo4j-rdkit\n",
    "\n",
    "Allows using molecules as properties of nodes in Neo4J. Can do exact structure, substructure, and similarity searches (similarity search implemementation needs some work still)\n"
   ]
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    "## New Features\n",
    "\n",
    " - [Bit visualization](#Fingerprint-bit-visualization)\n",
    " - [SVGs with chemical metadata and/or interaction points](#SVGs-with-chemical-metadata)\n",
    " - [Simplified Javascript bindings](#Simplified-Javascript-bindings)\n",
    " - [Integration of semi-empirical QM calculations using YAeHMOP](#YAeHMOP-integration)\n",
    " - [Atom properties in SDF files](#Atom-Properties-in-SDF-files)\n",
    " - [NextMove Software's MolHash](#MolHash-integration)\n",
    " - MolVS integration (2018 GSoC project)\n",
    " - Generalized fingerprinter (2018 GSoC project)\n",
    " - Reading/writing extended stereochemistry from v3000 mol blocks (more on this from Dan later)\n",
    " - Reading/writing SGroup data from mol blocks\n",
    " - [Integration of the RingDecomposerLib](#Integration-of-RingDecomposerLib) library from Florian Flachsenberg (2019.09)\n",
    " \n",
    "\n",
    " \n",
    "Some for which the PR is still being reviewed:\n",
    "\n",
    "\n",
    " \n",
    "Hopefully these will also make it into the 2019.09 release\n"
   ]
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   "source": [
    "## Fingerprint bit visualization \n",
    "(2018.09 release)\n",
    "\n",
    "Nadine Schneider's fingerprint bit visualization code from [CheTo](https://github.com/rdkit/CheTo) has been adapted and added to the RDKit core.\n",
    "\n",
    "*Note*: At the moment this code is still in Python. It will be ported to C++ in a future release to allow it to be used more broadly."
   ]
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cnZ311XPQoEFRUVFNdiC/cePG6NGjAXh6ep46dYrHzObj9u3bIpHI2dm5oZn/uhcvXgTQs2dPAe7lfuzYMQA+Pj58B7F+VnhT39hrr6F3b4SF4fvvcecOfvwRTk58ZwIAlJaWpqampqenZ2dnazQa/LUDuUQiCQ8PZ88UaqJ3796HDh2aO3euSqWaMmVKeno6PfPKyclhGGb8+PH6jdyb0N/R63fbFA4hP83gmJWXUQDTp2P/fsyZA6USwcFITUWjY7u49scfZ3/6KXH37t2nTp1irzg6Os6aNSs0NHTu3LmNb+cNEovFWVlZf/vb33bt2jVz5sydO3fOnj3b9KnNFz0YbYGQPzvX+O4Oc6SwkHn6aQZgnn2WuXqV07fWaBiViomJYYYNYwIDv2R/7c7OzhKJJCEh4e7du+1/Qc2SJUsA2NvbJyUlmSKzpZgyZQqAFjbcHDt2LICDBw9ymcpMsMeHnD59mu8g1k8oZZRhmNJSZtgwBmAGDWKKi03+drW1zO7dzKJFTM+eDPDwa/ToKytWrNi3b19zp1e2kU6nW716NQCRSLRu3TpjZbYsDQ0NLi4uIpHo1q1bBhvU1tba29vb2tpWC++AdXaOR/fu3S3xGFSLI6AyyjDMzZvMc88xAPPmm6Z6i8pKJjmZiYhgXF0fVc9Bg5ioKEalYoz7v7RcLmcf+QnzFID8/HwAQ4cOba7BL7/8AmD06NFcpjITCoUCwKxZs/gOIgjW/2y0saeewqFD+OQTfPSRkV/5yhXs3Yu0NGRmQr/gyNcXMhmkUjQ6jdGYVq5c6ebmtmTJkrVr19bU1Kxfv15QOxjRg9EWCPmzc09YZRRAt2745BOjvdqFC0hLg0KBnBywmxPY2iIgADIZXn4ZTz9ttDdqzoIFC8RicXh4+MaNG6uqqrZu3drcZnHWh8poC4T82blnVVuTcKagAD/8gJQUlJQ8vOLiguBghIbixRfR2pkOxnf48OG5c+feu3dv+vTpKSkprq6uXCfgw+DBgy9cuPD777+PGjXKYANPT88bN24UFxezU/SFQ61Wi8VitVpdUVHh5ubGdxwB4PupAqfkcgZg5HID32p8nW1mENts48aHDz179mQiIpjkZIb3E79PnDjBzpcaN27c7du3eU5jejdv3gTg6uqq0WgMNjh//jwAd3d3AU68Z7uiw4cP5zuIUAjoUZpedPSjXmTHhIRg1Sr88gtu3sT330MmQ6MlSPzw8/PLzc0dPHjw8ePHp0yZUlZWxnMgE2NXi48fP765vYv0u3LQxHtiakIsowAWLuzUj/ftiy++wOTJMKvtxwYNGqRSqUaOHHnmzJlJkyadO3eO70QmRA9GWyDkz84LIZZRuRw5OYiP5zuHCXh6emZnZwcEBFy6dMnf359dVW2VWq0UoaGh0dHRM2bM4DCUuaAyyjEhltGVK+Hvb4Rbe/Pk5uaWmZkZHBxcUVERFBSUlZXFdyLja8uhwUFBQevWrfMz0VwzM3bt2rWysjKxWPzMM8/wnUUohFhGASQkAK3d2otEBr4sQteuXZVK5aJFi2pqaqRS6c6dO/lOZGR0aHALjhw5AqEeg8oXgf6ihwyx5lt7AHZ2dt99992qVavUanV4ePj//vc/vhMZE920toB+OdwTaBlFG27tGcbAlwURiURffPFFXFycVqtdtmzZR0ZfucUfqhQtoF8O94RbRtG2W3tLFxMT89VXX4lEojVr1qxcuVKn0/GdqOO0Wm12dnZ0dPSePXsAsDsYkcbUavXvv/9uY2Mzbtw4vrMIiKDLqNXf2rNWrFixc+dOR0fH9evXL1y4sKGhge9E7fPgwYPU1NTFixd7eHhMnTo1Pj7+7t27AP7+97+fPn2a73TmJT8/X61WDx8+vDuPu+oKj6DLKBrd2lu3sLCwn3/+2dXVddu2bS+99NKDBw/4TtS6qqoqhUKxYMGC3r17h4aGbtmypby8nD1eJTMzMygo6OrVq4GBgUePHuU7qRmhO3peCG5rkiclJGDoUL5DmN60adMOHDgwZ86c9PT02bNnK5VK8+ywXLlyZe/evWlpaZmZmfV/bZbl6+srk8mkUql+AlNgYODrr7++c+dO9hSA4OBg/iKbESqj/OB7NSqnmlss32Stfatr6i3XmTNn+vXrB2DEiBFlZWV8x3nk/Pnzcrk8ICBAv3bT1tY2ICBALpdfuXLF4I9oNJqlS5fir2kJHAc2T+wxqEVFRXwHERZhlVHCMMylS5fYidleXl7FHBwD0DytVnvixInY2FgfHx/9v+tOTk7s8SpVVVWtvoJOp4uNjcVf0xI4yGzOSktLIdRjUPlFZVSIKioqJk6cCMDDw+PkyZMcv3tDQ4NKpYqKiurTp4++evbs2TMiIiI5Obmm/ZtlxcfHs1PNhXkKgF5SUhKAOXPm8B1EcKiMClRNTc3MmTMBiMVilUrFwTvev39fqVRGREQ0fiY7YMCAqKiorKys5g6ab6MffviB3a96xYoVgj19KCoqCsC//vUvvoMIDpVR4VKr1fPnzwfg4OCwa9cuE73L7du3ExISJBKJg4ODvnr6+vrGxMSoVCoj3n4qlUonJycAoaGhDx48MNbLWhB2ruiBAwf4DiI4VEYFTaPRLFu2jB3P+fbbb434yhcuXJDL5UFBQXZ2do2HjOLi4s6ePWvEN2rs8OHDbFd32rRp9+7dM9G7mCf9MagdOLKbdBKVUcLExcWxozSfffZZJ1/q9OnTsbGxjfdVcnR0DAoKksvl169fN0ralhUUFLCPXMeOHdvcwctWSaVSARg1ahTfQYSIyihhGIb58ssv9aM07b3R1mg07JARO5WK5ebmJpPJEhISuO8VXrhwgT18ydvb+/Llyxy/O18+/fRTAMuXL+c7iBBRGSUPbdu2jR2lYReMttq+trZWqVRGRkayZ0Cx+vXrFxkZqVQq1Wo1B5mbc/369dGjRwPo06fPqVOneEzSSXfu3ElMTDxx4kSrLcPCwgAkJCRwkIo0QWWUPJKent61a1cAISEhzY3SVFRUJCQkyGQyFxcXffVk12gad8iok6qqqiZNmgSgR48eOTk5fMdpn1u3brHjcvb29gCWLl3a6o94enoCOHfuHAfxSBNURslj8vLyevbsCeCFF15oPFhRWlq6adMmiUTC9lgB2NjY+Pn5xcbGnjlzhsfALairq3vppZcAODs7Z2Rk8B2ndUVFRXFxcRMmTNDvuGxnZzdt2rQtW7a0/IMXLlyAUI9BNQdURklTp0+fZtcU+vn5qVSquLi4xms07ezs2DWaV69e5Ttp6zQazeLFiwHY29vv2LGD7ziGPTkuxy7l2rRp040bN9ryCtu3bwcglUpNHZUYRGWUGHD+/Hl2lEZfPbt16xYeHv7jjz9a3HwanU73/vvvszOu/vvf//Id5yH9uNzTTz+tr549evTo2Ljc22+/DeDf//63idKSllEZJYZlZmaypWfZsmV79+7ld8io8+Li4th/EvhdMMqOy0VERIjFYn317N+/PzsuV19f37GXZXuyhw4dMmpY0lZURolh7733HoCnn36a7yBGs3XrVnYtwNtvv83xgtHy8nJ2XM7Z2dnoS7lqa2u7dOlia2tbXV1trMCkXWi/UWKATqfbsWMHAPYhqXVYuHChWCwODw/fsGFDZWXl1q1b9cNlJlJaWpqampqenp6dna3RaPDXuJxEIgkPD/f29jbKuxw/fryhoWHMmDGN504QLlEZJQaoVKqysjIAjTdhsgIhISF79+4NCQlJTEy8detWSkqKKUpPYWFhenp6WloaO9EKgIODwwsvvCCRSGQymRF/pWq1+uDBg//3f/8HYODAgcZ6WdJufHeHiTliF9oDeOutt/jOYnwnTpzo1asXgPHjx5eXlxvlNdkho5iYmGHDhun/uJydndm9U407LvfkXllubm5OTk5paWlGfBfSdlRGSVP19fXs1FEAH3/8Md9xTKKkpGTw4MEAfH19m9tdvy0ePHiQlZUVFRXl4eGhr569evWKiIgw+lKua9euff3117Nnz2bn5LPGjBkTGxv7yiuvwAT7y5A2ojJKmkpLS9P/lbY68dtyXbt2beTIkQAGDhzYgU2nTp06FRYWxi76Ynl7e3/44Yd5eXnGnQPfxr2yjLi/DGkvKqOkqddee01fGjIzM/mOY0KVlZX+/v4Aevfu/dtvv7XrZ8+cOcP+inx9fWNjY9uy7L1dOrBX1oYNGzq8vwzpDCqj5DH3799vPOpSUFDAdyLTqqmpmT17NgAXF5esrKx2/WxCQoJxjwXs/F5Z27dvb9f+MsQoqIySxyQmJjYegaysrOQ7kcmp1erw8HAADg4OCoWC+wDG3SsrKyuL/Yewhf1liHFRGSWPkUql+r9kJycnvuNwRKfTvfvuu+xjx82bN3PzpqbbK+vYsWMG95chJkJllDxSWVnZ+MSkIUOG8J2IU/pRmri4ONO9Czd7ZRUWFrKr9f38/AR1CgAvqIySRzZv3tz4jj4wMJDvRFzbuHEjO0oTFRVl3FGa06dPc7xX1sWLF9lJrN7e3pcuXTLFWxAWlVHyyNSpUxuX0fDwcL4T8SAxMZHtJ0ZERHRylEar1bJz8p955hn9b7Vr167snPw7d+4YK3Nzbty4MWbMGACenp4WfQqAmaMySh66du2ara1t4zK6atUqvkPxY//+/a6urgCkUmltbW17f1w/J5/dkZ7l7u7Ozsmvq6szRebmVFdXBwUFsSP+R48e5fKthYPKKHnoiy++wOM+//xzvkPx5tdff3V3dwcwZcqUNnYbKysrk5OTIyIiunXrpv8denl5RUVFZWVl8Tj9qK6ubt68eQCcnZ337t3LVwwrRmWUPDR27NgmZTQxMZHvUHw6c+YMO39zxIgRLTy+bHJuEstEc/I7TKPRLF26FIC9vX1SUhLfcawNlVHCMAxTUlKCJxw+fJjvXDwrLS1lH2t6eXkVFxc3/tb58+flcnnjISN2jaZcLjfPU511Ot0HH3zATgzIsd41vrygjfIIAGzbtu3Ji1a2S14HDBgwICcnZ86cOXl5eZMnT87IyLCzs1MoFAqFQr8Y1MnJafr06VKpNDQ0tPH8eXMjEok+/fTTvn37VicmPr90KYqKEBfHdygrIWIYhu8MhH/Dhw/X1wW9mpqaxru1C9a9e/dCQ0MPHTrk4uJSU1PDXnR3d587d25ISMiMGTOcnJz4TdguzHffiSIjodXi7bcRH4+/TiElHUZllODkyZMLnnvOFjgNaP+62L179zt37vAZy5yo1eoVK1Y4OzunpaXNmjVLIpHMnj3b1Jvnm5BSifBwPHiAsDAkJaHRmgvSAVRGCS6EhAxQKm2BauA4kAPkAqU+PoVP9E8FTq1WO1hNxTl8GCEhuHsX06cjJQWurnwHsmBURgWPYeDujsrKJpc3+Pi8TWXUuhUUYPZsXLuGceOwZw/c3fkOZKnosYjgqVRP1lAAS0aM4D4L4dSzz0KlwpAhOH4cgYG4coXvQJaKyqjgJSUZvOw0dCjHQQgPBg2CSoVRo/Dnn5g8GWfP8h3IIlEZFbaGBuzcafhbjRYyEmvm4YFDhxAQgEuX4O+PvDy+A1keKqPClpmJ8nLD37KiE+pJK9zckJmJF19EZSVmzEBmJt+BLAyVUWFr5o4eAAQ/915YunZFaireeAM1NZBKoVDwHciSUBkVsNpapKY2+10qo0JjZ4dvv8V776G+Hq++isc3nyUtoDIqYEol/lqT05SNDRodvE6EQiTC558jLg5aLZYvx0cf8R3IMlAZFbAW7uifegqWu0SHdFJMDP77X4hEWLMGUVHQ6fgOZO6ojApVVRX27Wv2u3RHL3DLlyMpCfb2+PJLLF/OdxpzR2VUqHbuhFrd7HepjJL585GRAbEYM2bwHcXc0UZ5QtXCHT1othMBAEydipIS9OzJdw5zR71RQbp+Hb/80lIDmntPWFRD24DKqCD9+CO02pYaUG+UsOLjERAAkQgiEQICEB9voMFf+/83JRIZaG+N6KZekFq+o9jakfAAAAI3SURBVAf1RglQUoKFC5GT8+hKTg5ycpCcjIQEDBnCXzKzQ71R4Tl/HidOtNKGeqOEraGRkSguBsOAYVBcjMhI5ORg4UK+w5kXKqPCs307Wt1klsqowMXHIycHcjk2bXrU8RwyBJs2QS5HTo5A7tbbiMqo8OzY0UoDe3vawVfokpMBYOVKA99iL7INCAAqo4Jz8iRa3dPe07PZQQMiEOztfHPYW/vG2DGoJl+CQWVUYFodXALd0RPSPjRSLzCt3tGDhulJ+xl82i6YDin1RgXmuedab9Otm+lzEPPm79/SRnmbN8Pfn8M05o7KqMD873/YuhXLlmHkSNjaGm5jNWcIkw6bPx+A4eF49iLbgACgm3rBcXfHwoUP5/1VV+PYMeTmIi8PubmoqgIAW1uMGcNvRsK/lSuRnIzoaJw5gw8+eDjnqaQEn332sCtqcBBfqKiMCpirK4KCEBQEAAyDoiLk5cHbG88/z3cyYgaOHkVAADZvbnp37++PhASeMpkpuqm3dm1cEy0SwccHb7zxWA0VzJpoYtjRo5DLHz0G9feHXI6jR2klaBMiptUFLcRCPbkmmsX2JvR/CfHxiI5udqRVLqfbN0JaRr1R60VrognhBJVRK0VrognhCpVRK0VrognhCpVRK0VrognhCpVRQgjpFJo3SgAIfU00IZ1BvVErRWuiCeEKlVErRWuiCeEKlVErtXIl/P0RHY1ly1BS8vBiSQmWLUN0NK2JJsSI6Nmo9aI10YRw4v8BrxjlzxYyZFMAAAAASUVORK5CYII=\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x178077e5490>"
      ]
     },
     "execution_count": 99,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem import rdMolDescriptors\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "from rdkit.Chem import Draw\n",
    "epinephrine = Chem.MolFromSmiles('CNC[C@H](O)c1ccc(O)c(O)c1')\n",
    "epinephrine"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 100,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[1, 80, 227, 315, 589, 606, 632, 807, 875, 1057]"
      ]
     },
     "execution_count": 100,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bi = {}\n",
    "fp = rdMolDescriptors.GetMorganFingerprintAsBitVect(epinephrine, radius=2, bitInfo=bi)\n",
    "list(fp.GetOnBits())[:10]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 101,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=150x150 at 0x178076B2CC0>"
      ]
     },
     "execution_count": 101,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Draw.DrawMorganBit(epinephrine,589,bi)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 102,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=150x150 at 0x178076B2C50>"
      ]
     },
     "execution_count": 102,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Draw.DrawMorganBit(epinephrine,80,bi)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 103,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=150x150 at 0x178076B2DD8>"
      ]
     },
     "execution_count": 103,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Draw.DrawMorganBit(epinephrine,589,bi,aromaticColor=None,ringColor=None,extraColor=(.6,.6,.9),centerColor=(.9,.6,.6))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 104,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=150x150 at 0x178076B2AC8>"
      ]
     },
     "execution_count": 104,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Draw.DrawMorganBit(epinephrine,589,bi,aromaticColor=None,ringColor=None,extraColor=(.6,.6,.9),centerColor=(.9,.6,.6),baseRad=0.6)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 105,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[93, 103, 112, 122, 148, 149, 161, 166, 194, 208]"
      ]
     },
     "execution_count": 105,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rdkbi = {}\n",
    "rdkfp = Chem.RDKFingerprint(epinephrine, maxPath=5, bitInfo=rdkbi)\n",
    "list(rdkfp.GetOnBits())[:10]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 106,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=150x150 at 0x178076B2B00>"
      ]
     },
     "execution_count": 106,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Draw.DrawRDKitBit(epinephrine,166,rdkbi)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 107,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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B4xxdXUU22/EhSwoEyoiITVLpS4OUQVghAHCc224/brUeoenb/XOFwhiZ7A9y+dL+T0X8HHC56iyWMpfrktdcgpDJZIsUihVD/kwR2gp7oOlmt/sqTbcAOAFEQuFTFJVEkgj8fyGGaXE4atzuGyzbxrJ2gUBFkrEUNUUs1vh45j0mCp9kkJzOYPqCFSIPVog8WCHyYIXIgxUiD1aIPFgh8mCFyIMVIg9WiDxYIfJghciDFSIPVog8WCHyYIXIgxUiD1aIPFgh8mCFyIMVIg9WiDxYIfJghciDFSIPVog8WCHyYIXIgxUiD1aIPFgh8mCFyIMVIg9WiDxYIfJghciDFSIPVog8WCHy/A+5MbBjj9Z15AAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=150x150 at 0x178076B2940>"
      ]
     },
     "execution_count": 107,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Draw.DrawRDKitBit(epinephrine,222,rdkbi)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 109,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=150x150 at 0x17807753940>"
      ]
     },
     "execution_count": 109,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Draw.DrawRDKitBit(epinephrine,222,rdkbi,aromaticColor=(.9,.6,.6),nonAromaticColor=(.6,.6,.9))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 110,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=150x150 at 0x17807753470>"
      ]
     },
     "execution_count": 110,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Draw.DrawRDKitBit(epinephrine,222,rdkbi,aromaticColor=(.9,.6,.6),nonAromaticColor=(.6,.6,.9),baseRad=.5)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 111,
   "metadata": {},
   "outputs": [],
   "source": [
    "from ipywidgets import interact,fixed,IntSlider\n",
    "def renderFpBit(mol,bitIdx,bitInfo,fn):\n",
    "    bid = bitIdx\n",
    "    return(display(fn(mol,bid,bitInfo)))\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 112,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "0d1775cbf07941dc9b4f01472aed0628",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "interactive(children=(Dropdown(description='bitIdx', options=(1, 80, 227, 315, 589, 606, 632, 807, 875, 1057, …"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "interact(renderFpBit, bitIdx=list(bi.keys()),mol=fixed(epinephrine),bitInfo=fixed(bi),fn=fixed(Draw.DrawMorganBit));"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 113,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "5f76692da9ad4353952516ffc2f045c3",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "interactive(children=(Dropdown(description='bitIdx', options=(93, 103, 112, 122, 148, 149, 161, 166, 194, 208,…"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "interact(renderFpBit, bitIdx=list(rdkbi.keys()),mol=fixed(epinephrine),bitInfo=fixed(rdkbi),fn=fixed(Draw.DrawRDKitBit));"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## SVGs with chemical metadata\n",
    "\n",
    "It's now possible to add some RDKit-specific metadata to the SVG output by the `MolDraw2DSVG` object and construct molecules from that data.\n",
    "\n",
    "This is still beta level, and we can't guarantee backwards compatibility between releases (though we'll certainly try), but I'd love to get some feedback on whether or not it's useful."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 114,
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "from rdkit.Chem import Draw\n",
    "from IPython.display import SVG"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 115,
   "metadata": {},
   "outputs": [],
   "source": [
    "doravirine = Chem.MolFromSmiles('Cn1c(n[nH]c1=O)Cn2ccc(c(c2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F')\n",
    "ddoravirine = Draw.PrepareMolForDrawing(doravirine)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 116,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/svg+xml": [
       "<svg baseProfile=\"full\" height=\"200px\" version=\"1.1\" width=\"250px\" xml:space=\"preserve\" xmlns=\"http://www.w3.org/2000/svg\" xmlns:rdkit=\"http://www.rdkit.org/xml\" xmlns:xlink=\"http://www.w3.org/1999/xlink\">\n",
       "<!-- END OF HEADER -->\n",
       "<rect height=\"200\" style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"250\" x=\"0\" y=\"0\"> </rect>\n",
       "<path class=\"bond-0\" d=\"M 190.464,96.0401 L 192.56,104.336\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0\" d=\"M 192.56,104.336 L 194.656,112.632\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path class=\"bond-1\" d=\"M 187.474,125.735 L 182.293,131.949\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-28\" d=\"M 198.512,117.271 L 206.612,120.514\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-28\" d=\"M 206.612,120.514 L 214.712,123.757\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-2\" d=\"M 182.293,131.949 L 186.712,138.972\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-2\" d=\"M 186.712,138.972 L 191.132,145.995\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-2\" d=\"M 187.117,131.854 L 190.21,136.771\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-2\" d=\"M 190.21,136.771 L 193.304,141.687\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-6\" d=\"M 182.293,131.949 L 161.673,130.572\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-3\" d=\"M 196.284,148.685 L 207.364,145.886\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path class=\"bond-4\" d=\"M 214.138,132.345 L 214.712,123.757\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-5\" d=\"M 215.812,125.506 L 222.949,121.015\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-5\" d=\"M 222.949,121.015 L 230.086,116.524\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-5\" d=\"M 213.611,122.008 L 220.748,117.517\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-5\" d=\"M 220.748,117.517 L 227.885,113.026\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-7\" d=\"M 161.673,130.572 L 157.961,123.021\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-7\" d=\"M 157.961,123.021 L 154.249,115.471\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-8\" d=\"M 154.863,108.582 L 159.46,101.72\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-8\" d=\"M 159.46,101.72 L 164.057,94.8574\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-29\" d=\"M 149.57,111.827 L 140.753,111.238\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-29\" d=\"M 140.753,111.238 L 131.935,110.65\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-9\" d=\"M 164.057,94.8574 L 154.94,76.3118\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-9\" d=\"M 158.981,93.8991 L 152.598,80.9171\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-10\" d=\"M 154.94,76.3118 L 134.32,74.935\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-11\" d=\"M 134.32,74.935 L 122.818,92.1039\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-11\" d=\"M 136.028,79.8108 L 127.977,91.829\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-24\" d=\"M 134.32,74.935 L 125.202,56.3894\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-12\" d=\"M 122.818,92.1039 L 131.935,110.65\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-14\" d=\"M 122.818,92.1039 L 114.116,91.5229\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-14\" d=\"M 114.116,91.5229 L 105.415,90.942\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-13\" d=\"M 130.219,109.499 L 125.621,116.362\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-13\" d=\"M 125.621,116.362 L 121.024,123.224\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-13\" d=\"M 133.652,111.8 L 129.055,118.662\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-13\" d=\"M 129.055,118.662 L 124.458,125.524\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-15\" d=\"M 99.8906,94.1715 L 95.2932,101.034\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-15\" d=\"M 95.2932,101.034 L 90.6959,107.896\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-16\" d=\"M 90.6959,107.896 L 70.0761,106.519\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-16\" d=\"M 87.3275,111.814 L 72.8937,110.85\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-30\" d=\"M 90.6959,107.896 L 99.8135,126.442\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-17\" d=\"M 70.0761,106.519 L 58.5739,123.688\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-18\" d=\"M 58.5739,123.688 L 67.6915,142.234\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-18\" d=\"M 63.6506,124.647 L 70.033,137.629\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-22\" d=\"M 58.5739,123.688 L 37.9541,122.311\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-19\" d=\"M 67.6915,142.234 L 88.3113,143.611\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-20\" d=\"M 88.3113,143.611 L 99.8135,126.442\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-20\" d=\"M 86.6028,138.735 L 94.6544,126.717\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-21\" d=\"M 88.3113,143.611 L 92.0234,151.161\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-21\" d=\"M 92.0234,151.161 L 95.7356,158.712\" style=\"fill:none;fill-rule:evenodd;stroke:#00CC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-23\" d=\"M 37.9541,122.311 L 29.1368,121.723\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-23\" d=\"M 29.1368,121.723 L 20.3196,121.134\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-23\" d=\"M 35.5843,118.011 L 28.0896,117.511\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-23\" d=\"M 28.0896,117.511 L 20.595,117.01\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-23\" d=\"M 35.0336,126.259 L 27.5389,125.758\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-23\" d=\"M 27.5389,125.758 L 20.0443,125.258\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-25\" d=\"M 125.202,56.3894 L 121.49,48.8387\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-25\" d=\"M 121.49,48.8387 L 117.778,41.288\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-26\" d=\"M 125.202,56.3894 L 133.212,52.4516\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-26\" d=\"M 133.212,52.4516 L 141.222,48.5138\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-27\" d=\"M 125.202,56.3894 L 117.193,60.3272\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-27\" d=\"M 117.193,60.3272 L 109.183,64.265\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"192.541\" y=\"119.52\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"190.314\" y=\"152.884\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"207.364\" y=\"147.821\"><tspan>NH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"228.986\" y=\"116.195\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"149.57\" y=\"115.471\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"117.216\" y=\"131.263\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"98.9812\" y=\"94.1715\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#00CC00\" x=\"93.5256\" y=\"165.601\"><tspan>Cl</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"14.349\" y=\"124.379\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"113.558\" y=\"41.288\"><tspan>F</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"141.222\" y=\"50.7161\"><tspan>F</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"104.13\" y=\"68.9513\"><tspan>F</tspan></text>\n",
       "<metadata>\n",
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       "<rdkit:atom atom-smiles=\"[O]\" drawing-x=\"232.203\" drawing-y=\"112.751\" idx=\"7\" x=\"7.3774\" y=\"-0.306824\" z=\"0\"/>\n",
       "<rdkit:atom atom-smiles=\"[CH2]\" drawing-x=\"161.673\" drawing-y=\"130.572\" idx=\"8\" x=\"2.25806\" y=\"-1.60033\" z=\"0\"/>\n",
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       "<rdkit:atom atom-smiles=\"[Cl]\" drawing-x=\"97.4289\" drawing-y=\"162.156\" idx=\"23\" x=\"-2.40502\" y=\"-3.89284\" z=\"0\"/>\n",
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       "<rdkit:bond begin-atom-idx=\"3\" bond-smiles=\"=\" end-atom-idx=\"4\" idx=\"3\"/>\n",
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       "<rdkit:bond begin-atom-idx=\"5\" bond-smiles=\"-\" end-atom-idx=\"6\" idx=\"5\"/>\n",
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       "<rdkit:bond begin-atom-idx=\"3\" bond-smiles=\"-\" end-atom-idx=\"8\" idx=\"7\"/>\n",
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       "<rdkit:bond begin-atom-idx=\"9\" bond-smiles=\"-\" end-atom-idx=\"10\" idx=\"9\"/>\n",
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       "<rdkit:bond begin-atom-idx=\"12\" bond-smiles=\"=\" end-atom-idx=\"13\" idx=\"12\"/>\n",
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       "<rdkit:bond begin-atom-idx=\"16\" bond-smiles=\"-\" end-atom-idx=\"17\" idx=\"16\"/>\n",
       "<rdkit:bond begin-atom-idx=\"17\" bond-smiles=\"=\" end-atom-idx=\"18\" idx=\"17\"/>\n",
       "<rdkit:bond begin-atom-idx=\"18\" bond-smiles=\"-\" end-atom-idx=\"19\" idx=\"18\"/>\n",
       "<rdkit:bond begin-atom-idx=\"19\" bond-smiles=\"=\" end-atom-idx=\"20\" idx=\"19\"/>\n",
       "<rdkit:bond begin-atom-idx=\"20\" bond-smiles=\"-\" end-atom-idx=\"21\" idx=\"20\"/>\n",
       "<rdkit:bond begin-atom-idx=\"21\" bond-smiles=\"=\" end-atom-idx=\"22\" idx=\"21\"/>\n",
       "<rdkit:bond begin-atom-idx=\"21\" bond-smiles=\"-\" end-atom-idx=\"23\" idx=\"22\"/>\n",
       "<rdkit:bond begin-atom-idx=\"19\" bond-smiles=\"-\" end-atom-idx=\"24\" idx=\"23\"/>\n",
       "<rdkit:bond begin-atom-idx=\"24\" bond-smiles=\"#\" end-atom-idx=\"25\" idx=\"24\"/>\n",
       "<rdkit:bond begin-atom-idx=\"12\" bond-smiles=\"-\" end-atom-idx=\"26\" idx=\"25\"/>\n",
       "<rdkit:bond begin-atom-idx=\"26\" bond-smiles=\"-\" end-atom-idx=\"27\" idx=\"26\"/>\n",
       "<rdkit:bond begin-atom-idx=\"26\" bond-smiles=\"-\" end-atom-idx=\"28\" idx=\"27\"/>\n",
       "<rdkit:bond begin-atom-idx=\"26\" bond-smiles=\"-\" end-atom-idx=\"29\" idx=\"28\"/>\n",
       "<rdkit:bond begin-atom-idx=\"6\" bond-smiles=\"-\" end-atom-idx=\"2\" idx=\"29\"/>\n",
       "<rdkit:bond begin-atom-idx=\"14\" bond-smiles=\"-\" end-atom-idx=\"9\" idx=\"30\"/>\n",
       "<rdkit:bond begin-atom-idx=\"22\" bond-smiles=\"-\" end-atom-idx=\"17\" idx=\"31\"/>\n",
       "</rdkit:mol></metadata>\n",
       "</svg>"
      ],
      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "execution_count": 116,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "d = Draw.MolDraw2DSVG(250,200)\n",
    "d.DrawMolecule(ddoravirine)\n",
    "d.AddMoleculeMetadata(ddoravirine)\n",
    "d.FinishDrawing()\n",
    "svg = d.GetDrawingText()\n",
    "SVG(svg)"
   ]
  },
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      "<rdkit:atom idx=\"27\" atom-smiles=\"[F]\" drawing-x=\"116.085\" drawing-y=\"37.8437\" x=\"-1.0509\" y=\"5.13026\" z=\"0\" />\n",
      "<rdkit:atom idx=\"28\" atom-smiles=\"[F]\" drawing-x=\"143.748\" drawing-y=\"47.2718\" x=\"0.957012\" y=\"4.44593\" z=\"0\" />\n",
      "<rdkit:atom idx=\"29\" atom-smiles=\"[F]\" drawing-x=\"106.657\" drawing-y=\"65.507\" x=\"-1.73522\" y=\"3.12235\" z=\"0\" />\n",
      "<rdkit:bond idx=\"1\" begin-atom-idx=\"1\" end-atom-idx=\"2\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"2\" begin-atom-idx=\"2\" end-atom-idx=\"3\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"3\" begin-atom-idx=\"3\" end-atom-idx=\"4\" bond-smiles=\"=\" />\n",
      "<rdkit:bond idx=\"4\" begin-atom-idx=\"4\" end-atom-idx=\"5\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"5\" begin-atom-idx=\"5\" end-atom-idx=\"6\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"6\" begin-atom-idx=\"6\" end-atom-idx=\"7\" bond-smiles=\"=\" />\n",
      "<rdkit:bond idx=\"7\" begin-atom-idx=\"3\" end-atom-idx=\"8\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"8\" begin-atom-idx=\"8\" end-atom-idx=\"9\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"9\" begin-atom-idx=\"9\" end-atom-idx=\"10\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"10\" begin-atom-idx=\"10\" end-atom-idx=\"11\" bond-smiles=\"=\" />\n",
      "<rdkit:bond idx=\"11\" begin-atom-idx=\"11\" end-atom-idx=\"12\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"12\" begin-atom-idx=\"12\" end-atom-idx=\"13\" bond-smiles=\"=\" />\n",
      "<rdkit:bond idx=\"13\" begin-atom-idx=\"13\" end-atom-idx=\"14\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"14\" begin-atom-idx=\"14\" end-atom-idx=\"15\" bond-smiles=\"=\" />\n",
      "<rdkit:bond idx=\"15\" begin-atom-idx=\"13\" end-atom-idx=\"16\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"16\" begin-atom-idx=\"16\" end-atom-idx=\"17\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"17\" begin-atom-idx=\"17\" end-atom-idx=\"18\" bond-smiles=\"=\" />\n",
      "<rdkit:bond idx=\"18\" begin-atom-idx=\"18\" end-atom-idx=\"19\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"19\" begin-atom-idx=\"19\" end-atom-idx=\"20\" bond-smiles=\"=\" />\n",
      "<rdkit:bond idx=\"20\" begin-atom-idx=\"20\" end-atom-idx=\"21\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"21\" begin-atom-idx=\"21\" end-atom-idx=\"22\" bond-smiles=\"=\" />\n",
      "<rdkit:bond idx=\"22\" begin-atom-idx=\"21\" end-atom-idx=\"23\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"23\" begin-atom-idx=\"19\" end-atom-idx=\"24\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"24\" begin-atom-idx=\"24\" end-atom-idx=\"25\" bond-smiles=\"#\" />\n",
      "<rdkit:bond idx=\"25\" begin-atom-idx=\"12\" end-atom-idx=\"26\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"26\" begin-atom-idx=\"26\" end-atom-idx=\"27\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"27\" begin-atom-idx=\"26\" end-atom-idx=\"28\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"28\" begin-atom-idx=\"26\" end-atom-idx=\"29\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"29\" begin-atom-idx=\"6\" end-atom-idx=\"2\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"30\" begin-atom-idx=\"14\" end-atom-idx=\"9\" bond-smiles=\"-\" />\n",
      "<rdkit:bond idx=\"31\" begin-atom-idx=\"22\" end-atom-idx=\"17\" bond-smiles=\"-\" />\n",
      "</rdkit:mol></metadata>\n",
      "</svg>\n",
      "\n"
     ]
    }
   ],
   "source": [
    "print(svg)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 118,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x17806f3bb20>"
      ]
     },
     "execution_count": 118,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "nm = Chem.MolFromRDKitSVG(svg)\n",
    "nm.ClearComputedProps()\n",
    "Chem.SanitizeMol(nm)\n",
    "nm"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 119,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "True"
      ]
     },
     "execution_count": 119,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.MolToSmiles(nm) == Chem.MolToSmiles(doravirine)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Interactive SVGs:\n",
    "\n",
    "More info on this here: http://rdkit.blogspot.com/2019/08/an-interactive-rdkit-widget-for-jupyter.html"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 120,
   "metadata": {},
   "outputs": [],
   "source": [
    "import ipywidgets as widgets\n",
    "from traitlets import Unicode, Int, validate\n",
    "class MolSVGWidget(widgets.DOMWidget):\n",
    "    _view_name = Unicode('MolSVGView').tag(sync=True)\n",
    "    _view_module = Unicode('molsvg_widget').tag(sync=True)\n",
    "    _view_module_version = Unicode('0.0.1').tag(sync=True)\n",
    "    \n",
    "    svg = Unicode('', help=\"svg to be rendered\").tag(sync=True)\n",
    "    selected_atoms = Unicode('', help=\"list of currently selected atoms\").tag(sync=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 121,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/javascript": [
       "// make sure our module is only defined\n",
       "// only once.\n",
       "require.undef('molsvg_widget');\n",
       "\n",
       "// Define the `molsvg_widget` module using the Jupyter widgets framework.\n",
       "define('molsvg_widget', [\"@jupyter-widgets/base\"],\n",
       "       function(widgets) {\n",
       "\n",
       "    // The frontend class:\n",
       "    var MolSVGView = widgets.DOMWidgetView.extend({\n",
       "\n",
       "        // This method creates the HTML widget.\n",
       "        render: function() {\n",
       "            this.svg_div = document.createElement('div');\n",
       "            this.el.appendChild(this.svg_div);\n",
       "            this.model.on('change:svg', this.svg_changed, this);\n",
       "            this.svg_changed();\n",
       "        },\n",
       "        \n",
       "        // called when the SVG is updated on the Python side\n",
       "        svg_changed: function() {\n",
       "            var txt = this.model.get('svg'); \n",
       "            this.svg_div.innerHTML = txt;\n",
       "            var sels = this.svg_div.getElementsByClassName(\"atom-selector\");\n",
       "            for(var i=0;i<sels.length;i++){\n",
       "                sels[i].onclick = (evt) => { return this.atom_clicked(evt) };\n",
       "            }\n",
       "            \n",
       "        },\n",
       "\n",
       "        // callback for when an atom is clicked\n",
       "        atom_clicked: function(evt) {\n",
       "            //alert(\"  \"+evt+\"|\"+this);\n",
       "            if(!evt.currentTarget.getAttribute('class')){\n",
       "                return;\n",
       "            }\n",
       "            var satmid = evt.currentTarget.getAttribute('class').match(/atom-([0-9]+)/);\n",
       "            if(satmid.length >1){\n",
       "                var atmid = Number(satmid[1]);\n",
       "                var curSel = this.model.get('selected_atoms');\n",
       "                var splitSel = curSel.split(',');\n",
       "                var selItms = [];\n",
       "                var idx = -1;\n",
       "                //alert(\"|\"+atmid+\"|\"+curSel+\"|len: \"+splitSel.length);\n",
       "                if(curSel != \"\" && splitSel.length>0){\n",
       "                    selItms = Array.from(splitSel).map(item => Number(item));\n",
       "                    idx = selItms.indexOf(atmid);\n",
       "                }\n",
       "                if(idx == -1){\n",
       "                    selItms = selItms.concat(atmid);\n",
       "                    evt.currentTarget.style[\"stroke-width\"]=3;\n",
       "                    evt.currentTarget.style[\"stroke-opacity\"]=1;\n",
       "                    evt.currentTarget.style[\"stroke\"]='#AA22FF';\n",
       "                } else {\n",
       "                    selItms.splice(idx,1);\n",
       "                    evt.currentTarget.style[\"stroke-width\"]=1;\n",
       "                    evt.currentTarget.style[\"stroke-opacity\"]=0;\n",
       "                    evt.currentTarget.style[\"stroke\"]='#FFFFFF';\n",
       "                }\n",
       "                this.model.set('selected_atoms',String(selItms));\n",
       "                this.touch();\n",
       "            }\n",
       "        }\n",
       "\n",
       "    });\n",
       "\n",
       "    return {\n",
       "        MolSVGView : MolSVGView\n",
       "    };\n",
       "});\n"
      ],
      "text/plain": [
       "<IPython.core.display.Javascript object>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "%%javascript\n",
    "// make sure our module is only defined\n",
    "// only once.\n",
    "require.undef('molsvg_widget');\n",
    "\n",
    "// Define the `molsvg_widget` module using the Jupyter widgets framework.\n",
    "define('molsvg_widget', [\"@jupyter-widgets/base\"],\n",
    "       function(widgets) {\n",
    "\n",
    "    // The frontend class:\n",
    "    var MolSVGView = widgets.DOMWidgetView.extend({\n",
    "\n",
    "        // This method creates the HTML widget.\n",
    "        render: function() {\n",
    "            this.svg_div = document.createElement('div');\n",
    "            this.el.appendChild(this.svg_div);\n",
    "            this.model.on('change:svg', this.svg_changed, this);\n",
    "            this.svg_changed();\n",
    "        },\n",
    "        \n",
    "        // called when the SVG is updated on the Python side\n",
    "        svg_changed: function() {\n",
    "            var txt = this.model.get('svg'); \n",
    "            this.svg_div.innerHTML = txt;\n",
    "            var sels = this.svg_div.getElementsByClassName(\"atom-selector\");\n",
    "            for(var i=0;i<sels.length;i++){\n",
    "                sels[i].onclick = (evt) => { return this.atom_clicked(evt) };\n",
    "            }\n",
    "            \n",
    "        },\n",
    "\n",
    "        // callback for when an atom is clicked\n",
    "        atom_clicked: function(evt) {\n",
    "            //alert(\"  \"+evt+\"|\"+this);\n",
    "            if(!evt.currentTarget.getAttribute('class')){\n",
    "                return;\n",
    "            }\n",
    "            var satmid = evt.currentTarget.getAttribute('class').match(/atom-([0-9]+)/);\n",
    "            if(satmid.length >1){\n",
    "                var atmid = Number(satmid[1]);\n",
    "                var curSel = this.model.get('selected_atoms');\n",
    "                var splitSel = curSel.split(',');\n",
    "                var selItms = [];\n",
    "                var idx = -1;\n",
    "                //alert(\"|\"+atmid+\"|\"+curSel+\"|len: \"+splitSel.length);\n",
    "                if(curSel != \"\" && splitSel.length>0){\n",
    "                    selItms = Array.from(splitSel).map(item => Number(item));\n",
    "                    idx = selItms.indexOf(atmid);\n",
    "                }\n",
    "                if(idx == -1){\n",
    "                    selItms = selItms.concat(atmid);\n",
    "                    evt.currentTarget.style[\"stroke-width\"]=3;\n",
    "                    evt.currentTarget.style[\"stroke-opacity\"]=1;\n",
    "                    evt.currentTarget.style[\"stroke\"]='#AA22FF';\n",
    "                } else {\n",
    "                    selItms.splice(idx,1);\n",
    "                    evt.currentTarget.style[\"stroke-width\"]=1;\n",
    "                    evt.currentTarget.style[\"stroke-opacity\"]=0;\n",
    "                    evt.currentTarget.style[\"stroke\"]='#FFFFFF';\n",
    "                }\n",
    "                this.model.set('selected_atoms',String(selItms));\n",
    "                this.touch();\n",
    "            }\n",
    "        }\n",
    "\n",
    "    });\n",
    "\n",
    "    return {\n",
    "        MolSVGView : MolSVGView\n",
    "    };\n",
    "});"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 122,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "cf6acd92c3d44f019e92a0e0dc8014f7",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "MolSVGWidget(svg=\"<?xml version='1.0' encoding='iso-8859-1'?>\\n<svg version='1.1' baseProfile='full'\\n        …"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "d = Draw.MolDraw2DSVG(350,300)\n",
    "d.DrawMolecule(ddoravirine)\n",
    "d.TagAtoms(ddoravirine)\n",
    "d.FinishDrawing()\n",
    "svg = d.GetDrawingText()\n",
    "w = MolSVGWidget(svg=svg)\n",
    "w"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 123,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'10,9,8'"
      ]
     },
     "execution_count": 123,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "w.selected_atoms"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
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      "<path class='bond-27' d='M 164.07,94.458 L 152.856,99.9709' style='fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n",
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      "\n"
     ]
    }
   ],
   "source": [
    "print(svg)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Simplified Javascript bindings\n",
    "(2019.09 release)\n",
    "\n",
    "We've added a simplified version of the RDKit JavaScript bindings to the core distribution.\n",
    "\n",
    "The idea is to keep this fairly minimal, to expose on the most important functionality.\n",
    "\n",
    "The current wrappers allow:\n",
    "- parsing SMILES, SMARTS, or Mol blocks\n",
    "- generating SMILES, Mol blocks, InChIs, and InChI keys\n",
    "- calculating a set of 2D descriptors\n",
    "- getting morgan fingerprints\n",
    "- doing substructure searches\n",
    "- generating SVG\n",
    "\n",
    "A very basic demo of what's currently possible is here: https://www.rdkit.org/temp/demo/demo.html\n",
    "This will likely move to a more permanent location at some point in the not-too-distant future\n",
    "\n",
    "We're looking for feedback on what should be added to these wrappers."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## MolHash integration\n",
    "(2019.09 release, hopefully)\n",
    "\n",
    "A very flexible molecular hashing scheme allowing a molecule to be hashed at multiple levels of detail\n",
    "\n",
    "For more information see [Noel's ACS talk](https://www.nextmovesoftware.com/talks/OBoyle_MolHash_ACS_201908.pdf)."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {},
   "outputs": [
    {
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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x17805c7c620>"
      ]
     },
     "execution_count": 26,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from rdkit.Chem import rdMolHash\n",
    "doravirine = Chem.MolFromSmiles('Cn1c(n[nH]c1=O)Cn2ccc(c(c2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F')\n",
    "doravirine\n",
    "           "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "canonical smiles: Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O\n",
      "element graph: CN1C(O)NNC1CN1CCC(C(F)(F)F)C(OC2CC(Cl)CC(CN)C2)C1O\n",
      "anonymous graph: ***1**(*)**(**2*(*(*)(*)*)***(**3***(*)*3*)*2*)*1\n",
      "tautomers: CN1[C]([O])[N][N][C]1CN1[CH][CH][C](C(F)(F)F)[C](O[C]2[CH][C](Cl)[CH][C]([C][N])[CH]2)[C]1[O]_1_0\n"
     ]
    }
   ],
   "source": [
    "# some of the options available:\n",
    "print('canonical smiles:',rdMolHash.MolHash(doravirine,rdMolHash.HashFunction.CanonicalSmiles))\n",
    "print('element graph:',rdMolHash.MolHash(doravirine,rdMolHash.HashFunction.ElementGraph))\n",
    "print('anonymous graph:',rdMolHash.MolHash(doravirine,rdMolHash.HashFunction.AnonymousGraph))\n",
    "print('tautomers:',rdMolHash.MolHash(doravirine,rdMolHash.HashFunction.HetAtomTautomer))\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x17805c7c210>"
      ]
     },
     "execution_count": 28,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.MolFromSmiles(rdMolHash.MolHash(doravirine,rdMolHash.HashFunction.AnonymousGraph))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAIAAADCEh9HAAAABmJLR0QA/wD/AP+gvaeTAAAdVElEQVR4nO3deViU5foH8O8wIIuAgOyzILIYoLkAUpJKlpaaSxmk4hJZIKWg1c9jmWYdjx7rqGBuZGKEZuLJ7IjikpiWFeBBwwWSEWOGGRbZt4GBmff3x3BIE5WYd2aY4f5cXl2vwzv3c3dlX593fTgMw4AQQkhPmei7AUIIMWwUo4QQohGKUUII0QjFKCGEaIRilJAOiYlITLxrQ71NyIOZ6rsBQnoRX1+IRB3bMTF6bYUYDopRQv4weTJiYuDvDwBJSQDNRkk30EE9IXfZtQsHDtz1iUhEYUoehGKUkA7x8QBw5gxu3EBb210fxsdTkpL7ohgl5C5btqCmBu3tf3zi7Y3ExI48JeReHHoYlJBON27Azw8WFhCLMXBgx4cxMZg5Ez4+8PbWa3Okt6JLTIT8ISEBKhUWLPgjQ/G/a02E3A/NRgnpUFMDgQDNzbh2DX5++u6GGA46N0pIh6QkNDXh2WcpQ8lfQ7NRQgCgvR2DB0MiwcmTmDRJ390Qg0KzUUIAID29QKFQ+vtj4kR9t0IMDcUoIQCwcWNUTY3dypU/cTj6boUYGjqoJwQ///zzmDFjHBwcJBKJlZWVvtshBoZmo4QgISEBQGxsLGUo6QGajZK+TiqVenp6AigqKuLz+fpuhxgemo2Svi4xMbGtre2ll16iDCU9Q7NR0qc1NzcLBILq6uqsrKzRo0frux1ikGg2Svq0vXv3VldXjx07ljKU9BjFKOnTXFxcHB0dx44dq+9GiAGjGCV9Wm1tbWVl5e7du2Uymb57IYaKzo2SPo1hmOnTp6enp48fP/7MmTNcLlffHRHDQ7NR0qdxOJw9e/a4ubmdO3duw4YN+m6HGCSajRKC77///umnnwZw+vTpJ598Ut/tEANDs1FCEBYWtmLFCqVSuWDBgqqqKn23QwwMzUYJAYD29vawsLALFy5MnTr16NGjHHpDCek2mo0SAgCmpqYHDhxwcHA4duzY9u3b9d0OMSQ0GyXkD4cPH541a5a5ufnPP/88cuRIfbdDDAPNRgkAhIWFhYeHV1dX67sRPXvhhRdiY2NbW1sjIiIaGhr03Q4xDDQbJaiurnZ0dLS0tKyrqzM17euLxba0tDz++OOXL19euHDh559/ru92iAGg2ShBTk4OwzCjRo2iDAVgYWGRlpZmY2OTkpKSmpqq73aIAaAYJcjJyQEQHBys70Z6Cx8fny1btgCIjY0tKCjQdzukt6PZB6EY7cKiRYvOnj27f//+iIiI7OxsCwuLh36lublZLBbLZLKSkhKxWCyVSqVSaWJiolAopGdMjRudGyXg8XgymaywsNDb21vfvfQijY2NgYGBN27ciI+PV68yAqClpUUmk8lkstLS0qKiojs3ysrK7v2/ycbGZvny5R988IHO2ye6QzHa10mlUj6fb2dnV11dTfec/8nFixdDQ0Pb2tqCg4ObmpqkUmltbe39drawsBAIBDweTyAQ8Pl8Ho/X0NDw3nvvMQxz6tSpp556SpedE12ig/q+rvOInjL0XkFBQVOmTMnKysrOzlZ/Ym5uzuPx3Nzc3N3dBw8efOeGq6uricmfLzbI5fIPP/wwMjLy119/dXFx0fm/AdEFitG+7ubNgCee2DN+PGVoF5RKZV5eXmlp6Zo1a1588UUej+fg4PCXKrz//vs//vhjZmZmVFTUsWPH6O8qo0QH9X3dpEk4fRrffIOZM/XdSu/z9ddfv/jiiz4+PgUFBffONLuppKRk5MiRlZWVmzZtevPNN9ntkPQGdMNTn8YwyM0FALpK3yX1laX4+PgeZygAPp+fkpLC4XBWrlz5yy+/sNcd6S1oNtqnFRbC1xeurigt1XcrvU9ubm5gYKCdnZ1EIrG2ttawWnx8/NatW728vHJzc21tbVnpkPQSNBvt03JyAIDWxOyS+g786OhozTMUwEcffTRq1KibN2++9tprmlcjvQrFaJ+mjlE6or+XTCZLS0vjcrmLFy9mpaC5ufnBgwdtbW3T0tKSk5NZqUl6CYrRPo1i9H527NihUChmzZrl6enJVk1vb+9PP/0UQFxcXH5+Pltlid7RudG+S6nEgAFobsbt2xg4UN/d9CZyuVwoFFZWVv7000+PP/44u8VffvnllJSUoUOHZmdnW1pasluc6AXNRnuNxMQ/NjIykJEBkQgxMdobsKQENjbw9KQM/bPU1NTKysqgoCDWMxTA9u3bH3nkkatXr7799tusFyd6QbPRXiMxEdevd2z7+yM+HgBEIhQWYvJk7Q1bWws7O+2VN0jDhw/Py8s7cODA7NmztVH/ypUrISEhcrm8Z0Nk1GcA8DH3+bj8Y38L/3jneC30SP4CeoqpN0lKAu6YlgIoLNTSUOpB4uORktKR2ETt1KlTeXl5PB5v1qxZWhpi2LBhGzdujIuLi42NfeyxxwYNGtTlbnKVXKwQS9ukJW0lEoVE2iaVKCQShcTfwv9Lzy8BJAmTEisSu/wu0SWK0V5p6lTExGDmTBw5gk8+wTvvID4erq6s1K6sxN694HLh5weRiJWSRkV9y/3SpUvNzMy0N8rSpUszMzOPHDkSHh6enJxcXl4ulUrVr9dTv2evoqqiMr1SySjv/S4HHU+Uilrpv1+vQAf1vd6//oX/+z/074+338bKlejGiy/v5+ZNbN2Kzz5DczPmzUNqKmJi4O+PpUvB4YCe9gZw48YNPz8/CwsLsVg8UMvnjKurqwMCAurr65ubm7vcQXhZ2M+0H8+MJ+wn5Pfjqzd4ZjwASZVJM+1m3mi5AYAO6vWOYrTXE4nw7rs4dAgABAKsW4f58/9q5v34IzZtwn/+A5UKJiaYOhU+Pti0CQDGjIGHBwYOxLZtWmje0MTGxu7atSs2NnbHjh06GG7MmDHZ2dmurq6+vr4CgUD9nj0+n6/ecHJy0kEPhAUMMQhnzjCPPsoADMCMG9eem9udL7W3t6elMSEhHd+zsGCio5mCgrv2ycpizM0ZgNm4USuNG5Dq6ur+/ftzOJzr16/rYLhr165xOBwrK6uqqiodDEe0h2LUcCiVTEoK4+LCAKuCgsLDw4uLi++3b0NDQ1JS0pAhQ4YNuwAwTk7M3/7GSKVd7/zNNwyXy3A4zGefaat3g7BhwwYAU6ZM0c1w6qdClyxZopvhiPZQjBqa2lrZunXm5uYArK2t169fL5fL7/y5TCZbuXKlvb29+mhj+vQ3du1impsfUnXnTgZguFzm66+12HtvplKp1GuonDx5UgfDVVVVWVlZcTic/Px8HQxHtIpi1CAVFxfPnz9fHZTq97CpVKrffvstLi6uc/G1wMDAlJSU9vb2btZcs4YBGEtL5vx5rfbee/3tb38zMTE5fPiwDsZat24dgGnTpulgLKJtFKMGLDMzc/jw4erQFAqF6jerc7nciIiIrKysHhSMi2MAZsAA5vJl1pvVsuPHmePHmcJCJjqaYRgmIaHj886NblC/0sne3v7333/XQot/UCgUfD4fwHfffafVgYhuUIwaNqVSmZKS4uDgIBQKLSwsoqOjf/vtNw2qMeHhjEBQNHr0+Fu3brHXpvZ1xmVhIXP8OJOQwERHd/zqNpVKNWPGDAAhISEKhUIrfTIMwzCpqakAhg4dqlKptDcK0RmKUWOwdetWAJGRkZqXamlhZsyIAPDII4/cvn1b84I60hmj6mlpj2ajDMNUV1cLhUIA6hU9tWT06NEA9uzZo70hiC7Rq0mMgY+PD4Dbt29rXsrcHF98sXvUqFEFBQVTpkxpbGzUvKYuqJ/7WrkSu3dr8goCe3v7ffv2cbnc9evXf/fddyw22OmHH37Izs52cnKaO3euNuoTPdB3jhMWXLlyBYCfnx9bBSsqKnx9fQFMmDChpaXlr35doVAUFxf/+OOPPTtF20ONjYy9PQMwV69qWOn9998H4OLiUlpaykprd1I/qr9mzRrWKxN9oaeYjEFdXZ2dnZ2NjU19fT1bNYuKikJDQ8vKymbPnr1///5713RTKBSVlZWlpaVFRUUymezOjeLiYqVSCSAkJMTR0fHgwYP9+/dnq7H72r4dS5Zg7FicP69hJZVKNXHixMzMzGefffb48eMsropcXFzs7e1tYmJSXFzsytJLEojeUYwaCVtb24aGhtra2gEDBrBV88qVK+PGjautrY2IiJg2bZpUKr3z9Rnl5eX3+8Njamrq4uLi4eEhEokqKiqioqK0vmwGw8DfHwUF+PprvPCC5vWkUumIESMqKys//vhjFl8M+tZbb23evHnhwoWff/45WzWJ3lGMGgl/f//8/PyrV68GBASwWPbs2bOTJk1ycnIq7WrtUHt7+8GDB7u5ubm7u9+5IRQKTU1NAVy/fj04OLi5uTk1NXXevHksNvZn6emYNg0eHrh5E1wuKyUzMjKmTp1qamp67tw5Vt7f3NDQIBAI6urqLl26NGLECM0Lkl6CXpRnJPh8fn5+fklJCbsxamtrq1Kpqqqq1KsSCQQCPp/P4/EEAoGrq+tDV2/39/dPSEiIjo6OjY0NDg4eMmQIi73dJSEBAOLj2cpQAJMnT162bNmWLVvmzZuXm5ur+TQ/OTm5rq4uLCyMMtTY6PfULGFLdHT8oEGTUlNPs1t27NixAFauXKlJEfUl6cDAwB5creqWK1cYDoexsWFqa9ktrFAoQkJCAISHh2tYSqlUenl5AThy5AgrvZHeg2LUSKgf5Xz/fTZrfvXVVwCcnZ1rNYunhoYG9XX/5cuXs9XbXV55hQGY+Hht1BaJRLa2tgB2796tSZ0jR44A8PT07P7jucRQUIwaiaQkBmAWLWKtoFwuVy9uoWF8qGVnZ/fr14/D4Zw8+avm1e5UUVGxLChI9thjjEjEbuVOBw8eBGBhYfHrrz1svqqqSn12NTExkd3eSG9A50aNhEAAACUlrBXctGnT77//Pnz48KioKM2rBQcH//OfWw4ffjoy0vfyZfB4mpfssHPnzoSLF3+fOfMbLy/Wit4tIiLixIkTe/funTt3bnZ2tpWVVZe7yeXyLm//EolEdXV1Tk5ODg4OL7/8spaaJHpEV+qNxJUrePRRBATg6lUWqpWXl/v6+tbX158+ffrpp59moSLAMJgxA0ePYtw4ZGaycylIoVB4eHiUlZV9//3348ePZ6HifTQ1NQUHB+fn50dFRS1ZsuTOG78kEolUKpVIJC0tLff7up2dXWho6IEDB2xsbLTXJNEXilEjUVMDBwcMGIDaWhaqvfvu3o0bX50xY8bhw4dZKPc/t29jxAjIZPjgA6xZw0LBlJSUl19+ediwYXl5eSyUe6C8vLzg4GBLS8u6uroud7CwsPjTjV/qDS8vLztaw9qoUYwaDxsbNDairg62thrVyc1FcDCGDr14+PBALy9PlrrrcO4cnnoKDIPTpzFhgqbVgoODL168+Pnnny9cuJCN7h6ktbXV3d29sbHRy8vLy8tLfeOXUCjk8/nu7u5CofB+B/vE+On53Cxhz5AhDMBcu6ZpnXHjGIBZsYKNnrry3nsMwPD5jIYvkDp79iwAZ2fnP73/X0v27t0LYOTIkToYixgWesOT8WDlKtOhQzh/Hs7OePddVprqwtq1ePJJlJRg4UJociykXlD+jTfesNBg0enuS0xMBLB8+XIdjEUMCx3UG4+TJ1FXh/Hj4eLSwwoKBQICIBIhKQnR0aw2dzeJBCNGoH9//PQT+PyH79/W1lZaWiqRSEpKStTXc0QiUUZGhqmpqVgsdnZ21mKvAICzZ89OmDDB2dlZLBarF8IipBPd8GQMEhMBID4eiYn46ivEx3d8qN7ovk2bIBIhIACvvMJ+k3cSCHD0KB55BA4Of3yoUKC0FBIJJBJIpZBIUFKChobb166NKCsrU6lUfyri5ORUX19fXV2tgxhVz3yXLFlCGUruRbNRY5CYCF9f+Pjg2DEAuH4dAORyLFyIoCB081nwigr4+KC+HqdOYeJELXbb6c70P30ax493cYzP5So5HAuGYVxdXYVCIY/H4/P5QqHQ3d1937596enpQ4cOzc7OtrS01F6ft27d8vHxMTU1LS4udunxVJ8YL5qNGonJkxETA39/AEhKAoD586G+49PNDYGBeOIJhIZi1Cjc73ryP/6B+nrMmKGjDFXz9YVIBAAWFuBy4eYGgQB8Png8CIXqDa5QKHZ1debec6Ppc889FxQUdPXq1RUrVnzyySfaazIhIUGpVEZFRVGGki5RjBqPpCSEhiIiouO3ZmZ47DFcvozSUqSnIz0dAExNERCA4GAEByMkBP9bVxQAPvwQ5uZ47TWd9tyZ/nv3wsrqfvfku3X5af/+/dPS0kaPHr1t27YJEyY8//zzWmmxrm5Yfr63h0dcXJxW6hPDRwf1Rq69Hb/9hv/+t+NXTg4Uio4fjR4N9WpA6sNq9QZ6dFK1Z154AR99BG9vhIbiwoUeFklMTFy2bJmdnd2lS5fULwFg2ebNeOstZuJEzqlT7BcnRoFitG9pbsalS8jJQU4O/PxgY9PFSVX877SAVl26hFGjYG+P0lJoctmGYZjnn3/+22+/DQkJ+eGHH8zMzNjrEVAq4euLoiKkp2PqVDYrEyNC9432LVZWCA3FsmXYvx/vvQcAkyfj4487fpqUhKSkjhOs2rZlCwAsWqRRhgLgcDh79+718PDIysr68MMPWentD998g6Ii+PhostooMXoUowRJSUhL0+mIFRVISwOXi9dfZ6Gavb19amqqVlZFVr9Uf/lyPOw9/6Qvo4N6ogdr1uDvf0d4OJvx/cEHH6xdu9bFxeXy5cvsLLr53/8iKAj29pBIoIOVTYnBor9jia61tuLTTwGwfCFr9erVTz31VHl5eVRUFDuTg82bASA6mjKUPBjFKNG11FSUlyMwEKGhbJY1MTFJSUlxdHQ8ceLEpk2bNC0nk+Hf/4apKd54g43uiDGjg3qia8OHIy8P+/d33G7FLtZWRVYqceQIrl/H6tXsdUeME81GiU6dOZNpZTUrLOyX8HCt1FevitzW1jZv3rz7vV/5ITIykJGBW7dw6hRlKOkOmo0SnXruueeOHTu2fv36d955R0tDtLW1jR07NisrKzw8PO1+17Da21FWBrEYJSWQSiEWQyrteCHKsmV4800AEIlQWEi3OpGHoodBie4UFhZmZGRYWlpGa/M1fGZmZvv37x81atShQ4c++uij0NBQ9ev1xGJx50aij8+L5851/f36+s52tdckMSYUo0R3EhISVCrVggULBg4cqNWBvLy8du7cGRkZuW7duoaGhnt3KBAIwONB/U8+H52/FQgglyMmBjNn4sgRXTzORQwfHdQTHampqREKhU1NTdeuXfPz89P2cAUFBf7+/lZWVo8++mjnukmd79lzdXU1NaU5BGEH/UkiOvLpp582NjY+++yzOshQAImJiQzDLFiwYMeOHToYjvRlNBslutDe3u7l5SUWi0+cOPHMM89oe7iamhqBQNDc3KybmS/p4+iGJ6ILZ86cEYvFXl5ekyZN0sFwu3btampqmjx5MmUo0QGKUaILQ4cO9fHxkcvlXV7wYVdbW9vOnTsBLFu2TNtjEQKKUaIbjo6ONjY2MpnsNe2/Xv/QoUMSiSQgIOBp9SIqhGgZxSjRBXNz84MHD9ra2qalpSUnJ2t1rK1btwJYtmwZh8PR6kCEqNElJqI7Bw8enD17dv/+/XNycrR01vKnn34KDQ11dHQUi8VaXS6UkE40GyW689JLLy1cuLCpqSkiIkIul2tjCPWC8osXL6YMJTpDs1GiU01NTUFBQQUFBa+//vr27dvZLV5cXOzt7c3hcG7dusXj8dgtTsj90GyU6JR6VWRLS8sdO3Z89dVX7Bbftm1be3v77NmzKUOJLtFslOjBJ598EhcXx+6qyM3NzQKBoLq6Ojs7Ozg4mJWahHQHzUaJHixdunTmzJm1tbUvvfRSW1sbKzWTk5Orq6vHjRtHGUp0jGKU6EdycrKHh0d2dvbatWs1r8YwzLZt20C33BN9oIN6ojdZWVljx45VKpUnTpyYOHGiJqWOHj06ffr0QYMGiUQiLpfLVoeEdAfNRonehISErF69WqVSzZs3r6ysTJNS6vuc4uPjKUOJ7tFslOiTSqV65plnvvvuu2eeeeb48eMmJn/573W5XJ6ZmTlt2jRra2uJRDJgwABt9EnIA1CMEj0rLy8fMWJEWVnZxo0bV6xY0eU+LS0tMplMJpOVlpYWFRXduVFWVsYwjKOj48iRI0+dOqXj5gkBxSjpDU6cODFlyhQul/vFF184Ojqql0uSSqVSqbS4uFgqldbU1NzvuxYWFk5OThKJxNLSMisra9iwYbrsnBBQjJJe4u23396yZYtKperyp+bm5g4ODu7u7oMHD3Zzc7tzY9CgQSYmJtHR0bt37/b398/JybGystJx86SPoxglvYJCocjOzo6Pj7ezs1Mvl6ReN0kgEPB4PEdHxwd/vaWlJSQkJC8v79VXX929e7eGzRyoqHhiwAAAAnNzDUuRvoBilBiJa9eujR49urm5ed++fZGRkZqUOlBR4WFuDmAMXbAi3UA3PBEjERAQsHnzZgCLFy++ceNGz4rcbmurVyoBjBkwgDKUdBPFKDEeMTExc+bMaWxsjIyMVCgUf/XrWfX18/Lz3791iw7QyF9CMUqMys6dOz09PS9evLhq1aruf6uNYTaXlCwpLKxqa1MyzAsPOxVLyJ3o3CgxNjk5OU888URbW9u33347bdq0h+4vUyjeKyrKa2ricjiLXF1fdXenyQX5SyhGiRHauHHjypUrnZycLl++7O7u/oA9M2tq/l5c3KBUuvXr9w9Pz0etrXXWJDEaFKPECDEMM3369PT09PHjx585c6bLB+2bmpq2S6VpDQ0AJtrbr/LwsKbn8UmP0OELMUIcDmfPnj1ubm7nzp3bsGHDvTtcv3798ccf//eqVf253LcEgg2DB1OGkh6jGCXGydnZ+csvv+RyuWvXrj179uydP9q5c2dgYOCVK1fkBQW7HR3nODvrq0liHChGidEKCwtbsWKFUqlcsGBBVVUVgLq6utmzZ7/++ustLS3z58//5ZdffPl8fbdJDB6dGyXGrL29PSws7MKFC1OnTl29evXcuXOLiopsbW137do1Z84cfXdHjATFKDFyxcXFI0eOrKmpMTExUalUISEhBw4c8PT01HdfxHjQQT0xcpaWloMGDTIzMwMwZ86c8+fPU4YSdlGMEmN28uTJYcOGXbp0yczMTKVSXbp0qQcPiRLyYBSjxDi1t7evXbt2ypQpFRUVTz755LVr10aMGFFQUBAXF6fv1oixoXOjxAiJxeK5c+deuHDB1NR01apVa9asMTExKSwsDAwMbGhoSE1NnTdvnr57JMaDYpQYm+M//DB32rS6ujoPD48vv/xyzJgxnT9KTk5etGiRtbX1xYsXhwwZoscmiTGhg3piPBQq1b8kko+trR18fGbOnJmbm3tnhgJ45ZVXIiMj1W/Sa21t1VefxMjQbJQYiSK5/J1bt27K5f1MTN4eMOCFwYO73K2+vj4wMFAkEm359ttl06fruElilChGiTE4VlX1T7FYrlINsrBY7+np+8BV7S5evPhJY+N1G5tN3t7j6BX3RGMUo8SwNSmVG8TiE9XVAKYMHPiOUGhp8vBTVfvKyxNKSmy53C/9/V379dN+m8SYUYwSA1bS2vpGYaG0tbU/l/uOUPisg0M3v8gAb928eb62dqS1dZKvrwmHo9U+iXGjS0zE8ByoqJC0tkpaW5379bPmcv2srPb5+XU/QwFwgNUeHk5mZpcaGz8rLdVeq6QvoNkoMTx3LoB8u63NztTUrEfTydyGhsWFhWCYbb6+o21s2G6T9BU0GyUGqXMBZCczs55lKIBRNjaLXF1VwNpbt2rb21ltkPQhFKOkT3vNzW2ktbW5iUk1xSjpKTqoJ31dVVubpYmJFS0iQnqKZqOkrxtoZvZtVZX6mpW+eyEGyVTfDRDSK0haWgAIzM313QgxPBSjhADAGHqcifQUHdQTQohG6BITIYRohGajhBCiEYpRQgjRCMUoIYRo5P8B6JsUq+Qr8+kAAAAASUVORK5CYII=\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x17805c7cc10>"
      ]
     },
     "execution_count": 29,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.MolFromSmiles(rdMolHash.MolHash(doravirine,rdMolHash.HashFunction.ElementGraph))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## YAeHMOP integration\n",
    "(2019.03 release)\n",
    "\n",
    "We added integration with [YAeHMOP](https://github.com/greglandrum/yaehmop), a package for doing extended Hueckel calculations."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit.Chem import rdEHTTools\n",
    "from rdkit.Chem import AllChem\n",
    "doravirine = Chem.AddHs(Chem.MolFromSmiles('Cn1c(n[nH]c1=O)Cn2ccc(c(c2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F'))\n",
    "AllChem.EmbedMolecule(doravirine)\n",
    "ok,res = rdEHTTools.RunMol(doravirine)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Partial charges are available:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([ 1.66704406e-01, -1.15239669e-01,  6.66040095e-01, -8.38235982e-01,\n",
       "        2.88547480e-02,  1.06223474e+00, -1.25233534e+00,  2.29836461e-01,\n",
       "       -4.25412400e-02,  2.27549420e-01, -1.15630266e-01,  3.00250327e-02,\n",
       "        3.81220546e-01,  8.27423425e-01, -1.27024601e+00, -6.28496659e-01,\n",
       "        4.79237741e-01, -8.88854053e-02,  1.05953522e-01, -8.19797196e-02,\n",
       "        3.22605668e-01, -1.52052252e-01, -1.10928469e-01,  7.68194344e-01,\n",
       "       -1.00232452e+00,  1.84058776e+00, -5.91662630e-01, -6.14076022e-01,\n",
       "       -6.16256910e-01,  8.96676381e-05,  1.86842471e-02,  1.25269080e-02,\n",
       "        2.13655808e-01,  3.44664825e-03,  8.19074609e-03,  2.95229857e-02,\n",
       "        2.93669861e-02,  1.96499760e-02,  2.13105589e-02,  2.79783707e-02])"
      ]
     },
     "execution_count": 31,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "res.GetAtomicCharges()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The reduced overlap population tells you about the strength of the interaction between atoms:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([ 2.38426410e+00,  7.09272081e-01,  4.01240146e+00, -7.20094168e-02,\n",
       "        9.80898239e-01,  2.17284709e+00,  1.04704643e-03, -1.02647808e-01,\n",
       "        9.88688084e-01,  5.14591715e+00,  1.05548723e-03, -7.83301607e-02,\n",
       "       -1.24534801e-01,  7.56156712e-01,  3.85364590e+00, -6.69225220e-02,\n",
       "        9.31170072e-01, -1.23089518e-01, -1.46045421e-01,  1.01829493e+00,\n",
       "        1.77143606e+00, -3.89255543e-03, -5.09590819e-02,  5.34368758e-04,\n",
       "        5.69818014e-04, -5.08135031e-02,  7.87405596e-01,  6.91140310e+00,\n",
       "       -8.16534011e-03, -5.45055092e-02,  8.33255083e-01, -6.00060623e-02,\n",
       "        9.18111450e-04,  1.63525539e-03, -1.01747837e-05,  2.38482354e+00,\n",
       "        7.21497558e-05, -5.52476693e-04, -4.06764469e-02, -1.42247900e-03,\n",
       "        1.59787183e-05, -8.32602139e-06, -4.06392475e-08,  6.73085014e-01,\n",
       "        3.94748221e+00, -7.91149322e-06,  2.73202548e-05, -7.40399792e-03,\n",
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       "       -8.31611776e-02,  9.28623663e-01,  2.51296524e+00,  8.27777066e-08,\n",
       "        1.61302933e-07,  1.08279865e-04, -2.38348261e-05,  1.04475578e-06,\n",
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       "       -6.28791220e-08,  4.00004849e-07, -4.64344347e-07, -2.22013161e-06,\n",
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       "       -1.86027007e-11,  2.17713292e-10, -3.58784983e-12,  6.43677320e-13,\n",
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       "       -7.53833831e-04, -9.23155903e-05, -3.99542063e-06, -1.91262579e-06,\n",
       "       -8.46213546e-09, -1.55383618e-02, -4.83679561e-02,  8.09338189e-01,\n",
       "       -7.17664344e-02,  2.06113131e-03, -2.54920871e-05,  1.93653959e-03,\n",
       "       -2.37919118e-05,  3.49981944e-06,  2.70386861e-07,  2.62205837e-09,\n",
       "        5.75431866e-10, -1.34556370e-11,  1.73305440e-09, -3.19144312e-08,\n",
       "       -6.54860964e-11,  1.00685800e-11,  0.00000000e+00, -3.31032927e-05,\n",
       "        1.78892823e-07,  2.18821891e-07, -1.20643409e-06,  3.34529777e-09,\n",
       "       -3.10311953e-07, -1.44904310e-07, -5.28516047e-07,  1.30436874e-04,\n",
       "       -3.64792313e-03,  6.37567488e-01, -1.07940910e-08,  4.72143836e-08,\n",
       "       -6.02573070e-06,  9.91764028e-07, -1.35112519e-08,  5.27646642e-09,\n",
       "       -4.82209279e-11, -3.61868061e-05,  1.52309181e-03, -6.81734239e-02,\n",
       "        8.00348934e-01, -6.24237392e-02,  1.83140940e-03,  1.27651704e-05,\n",
       "        3.52388550e-06, -1.42599905e-05, -1.51198409e-06,  2.07482272e-07,\n",
       "        3.46554901e-09, -1.94603169e-09,  3.17743050e-09, -8.78819719e-08,\n",
       "       -2.78552901e-10, -3.57746241e-11, -2.27312913e-12, -1.33908959e-02,\n",
       "        5.59963813e-05,  5.87951928e-05, -2.21551302e-03,  6.72103538e-10,\n",
       "       -8.79170686e-09, -5.39152194e-10, -1.41362080e-09,  2.55424521e-06,\n",
       "       -2.01502781e-05, -7.38638778e-03,  6.45548038e-01,  4.88940466e-10,\n",
       "        1.73672276e-11, -1.59639677e-10,  1.19019794e-11, -6.65126161e-13,\n",
       "       -1.44859140e-11,  1.10441006e-13, -6.25062221e-09,  1.22567495e-08,\n",
       "       -3.12079275e-08, -1.31448060e-06, -8.59533126e-05, -3.31838982e-05,\n",
       "       -1.04554817e-05,  5.34542224e-08, -3.10588163e-03, -7.04534049e-02,\n",
       "        7.98791800e-01, -7.31123976e-02,  2.30919264e-03,  1.82734561e-04,\n",
       "        1.95934236e-03,  1.51010890e-05, -1.48293655e-02,  1.88806049e-04,\n",
       "       -5.85759275e-04, -6.02184133e-04, -6.38127379e-05, -2.20819956e-07,\n",
       "        3.85670831e-12, -1.75307022e-09,  6.65262673e-11,  6.43320008e-14,\n",
       "       -9.24416680e-11, -1.12208961e-11, -2.94390843e-09, -1.28078847e-07,\n",
       "        6.60133142e-01,  8.64822531e-11, -9.17421853e-13,  6.41181982e-12,\n",
       "       -4.07376357e-13,  0.00000000e+00,  1.33761041e-12, -4.59615731e-14,\n",
       "        2.07473957e-11,  2.11906163e-10,  1.23052716e-10,  1.21045343e-09,\n",
       "       -6.14137992e-09,  3.57036548e-07,  6.89715402e-09,  9.93474685e-10,\n",
       "        3.76554922e-06,  7.06588194e-05,  2.32732769e-03, -7.12469954e-02,\n",
       "        8.04637685e-01, -6.64398549e-02,  2.11112272e-03, -1.62266061e-02,\n",
       "       -1.23130498e-02,  2.05758398e-04,  3.43574145e-09,  1.10264503e-08,\n",
       "        2.00708827e-10,  4.11744665e-11,  1.45356011e-11, -1.25529443e-09,\n",
       "        1.13535763e-11,  0.00000000e+00, -1.33101054e-11,  0.00000000e+00,\n",
       "        1.29060527e-11,  3.18824376e-11, -5.29935186e-05,  6.57172536e-01,\n",
       "       -2.05945306e-05, -1.99956582e-07, -1.78987818e-08,  1.29493121e-09,\n",
       "       -1.74625921e-09,  3.43526859e-08, -2.00017358e-10, -6.49596498e-07,\n",
       "       -1.65641524e-06, -1.65869068e-07, -3.13968681e-08, -1.26470758e-05,\n",
       "       -4.26424616e-05, -3.85560217e-04, -2.60085104e-04, -2.18808164e-03,\n",
       "       -6.33978404e-02,  1.88137348e-03,  9.78875668e-05,  1.93735662e-03,\n",
       "       -7.13588847e-02,  7.99191379e-01, -1.57256122e-02,  1.63568721e-05,\n",
       "       -6.48967649e-08, -4.43924407e-07, -1.06702521e-07, -8.21938457e-09,\n",
       "       -1.04234023e-09, -5.97908940e-07,  3.77665682e-05, -1.65441538e-06,\n",
       "       -6.81711202e-11, -3.07973419e-07, -1.49132378e-08, -9.32057369e-09,\n",
       "       -1.43530761e-08, -7.61526531e-05, -4.33911738e-05,  6.47199265e-01])"
      ]
     },
     "execution_count": 32,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "res.GetReducedOverlapPopulationMatrix()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "And it's pretty quick:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "55 ms ± 4.2 ms per loop (mean ± std. dev. of 7 runs, 10 loops each)\n"
     ]
    }
   ],
   "source": [
    "%timeit _ = rdEHTTools.RunMol(doravirine)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Atom Properties in SDF files\n",
    "(2019.03 release)\n",
    "\n",
    "A convention for storing/retrieving atomic properties from SDF files."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0.008"
      ]
     },
     "execution_count": 34,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "sdf=b\"\"\"property_example\n",
    "    RDKit  2D\n",
    "\n",
    "  3  3  0  0  0  0  0  0  0  0999 V2000\n",
    "    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "   -0.4330    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "  1  2  1  0\n",
    "  2  3  1  0\n",
    "  3  1  1  0\n",
    "M  END\n",
    ">  <atom.dprop.PartialCharge>  (1)\n",
    "0.008 -0.314 0.008\n",
    "\n",
    ">  <atom.iprop.NumHeavyNeighbors>  (1)\n",
    "2 2 2\n",
    "\n",
    ">  <atom.prop.AtomLabel>  (1)\n",
    "C1 N2 C3\n",
    "\n",
    ">  <atom.bprop.IsCarbon>  (1)\n",
    "1 0 1\n",
    "\n",
    ">  <atom.prop.PartiallyMissing>  (1)\n",
    "one n/a three\n",
    "\n",
    ">  <atom.iprop.PartiallyMissingInt>  (1)\n",
    "[?] 2 2 ?\n",
    "\n",
    "$$$$\n",
    "\"\"\"\n",
    "from io import BytesIO\n",
    "sio = BytesIO(sdf)\n",
    "suppl = Chem.ForwardSDMolSupplier(sio)\n",
    "m = next(suppl)\n",
    "m.GetAtomWithIdx(0).GetDoubleProp('PartialCharge')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Creating those lists for output:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "     RDKit          2D\n",
      "\n",
      "  3  2  0  0  0  0  0  0  0  0999 V2000\n",
      "    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n",
      "    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n",
      "   -1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n",
      "  1  2  1  0\n",
      "  2  3  2  0\n",
      "M  END\n",
      ">  <atom.dprop.PartialCharge>  (1) \n",
      "-0.12470440394083937 1.2451801584466011 -1.1204755353337532\n",
      "\n",
      "$$$$\n",
      "\n"
     ]
    }
   ],
   "source": [
    "from rdkit.Chem import rdDistGeom\n",
    "m = Chem.MolFromSmiles('NC=O')\n",
    "mh = Chem.AddHs(m)\n",
    "rdDistGeom.EmbedMolecule(mh)\n",
    "_,res = rdEHTTools.RunMol(mh)\n",
    "charges = res.GetAtomicCharges()\n",
    "for i,at in enumerate(m.GetAtoms()):\n",
    "    chg = charges[i]\n",
    "    # we are only writing heavy atoms, so condense the H charges:\n",
    "    for nbr in mh.GetAtomWithIdx(i).GetNeighbors():\n",
    "        if nbr.GetAtomicNum()==1:\n",
    "            chg += charges[nbr.GetIdx()]\n",
    "    at.SetDoubleProp('PartialCharge',chg)\n",
    "Chem.CreateAtomDoublePropertyList(m,\"PartialCharge\")\n",
    "\n",
    "# show that it works:\n",
    "from io import StringIO\n",
    "sio = StringIO()\n",
    "w = Chem.SDWriter(sio)\n",
    "w.write(m)\n",
    "w.flush()\n",
    "print(sio.getvalue())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Integration of RingDecomposerLib"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 77,
   "metadata": {},
   "outputs": [],
   "source": [
    "smi = 'C1C2=CC=C(CC3=CC=C(CC4=CC=C(CC5=CC=C1C=C5)C=C4)C=C3)C=C2'\n",
    "m = Chem.MolFromSmiles(smi,sanitize=False)\n",
    "m.UpdatePropertyCache()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 78,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "5"
      ]
     },
     "execution_count": 78,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.FindRingFamilies(m)\n",
    "ri = m.GetRingInfo()\n",
    "ri.NumRingFamilies()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 79,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "(6, 7, 8, 9, 24, 25)\n",
      "(11, 12, 13, 14, 22, 23)\n",
      "(16, 17, 18, 19, 20, 21)\n",
      "(1, 2, 3, 4, 26, 27)\n",
      "(0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27)\n"
     ]
    }
   ],
   "source": [
    "for fam in ri.AtomRingFamilies():\n",
    "    print(fam)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 98,
   "metadata": {},
   "outputs": [],
   "source": [
    "# The RDKit does a crappy job of drawing these molecules;\n",
    "# use coordgen instead\n",
    "from rdkit.Chem import rdDepictor\n",
    "rdDepictor.SetPreferCoordGen(True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 97,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x1780770f440>"
      ]
     },
     "execution_count": 97,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rdDepictor.Compute2DCoords(m)\n",
    "m.__sssAtoms = ri.AtomRingFamilies()[-1]\n",
    "m"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 80,
   "metadata": {},
   "outputs": [],
   "source": [
    "m2 = Chem.MolFromSmiles(smi,sanitize=False)\n",
    "m2.UpdatePropertyCache()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 81,
   "metadata": {},
   "outputs": [],
   "source": [
    "Chem.GetSymmSSSR(m2)\n",
    "ri2 = m2.GetRingInfo()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 82,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "(2, 3, 4, 26, 27, 1)\n",
      "(7, 8, 9, 24, 25, 6)\n",
      "(12, 13, 14, 22, 23, 11)\n",
      "(17, 18, 19, 20, 21, 16)\n",
      "(0, 19, 18, 17, 16, 15, 14, 13, 12, 11, 10, 9, 8, 7, 6, 5, 4, 3, 2, 1)\n",
      "(2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 23, 22, 14, 15, 16, 17, 18, 19, 0, 1)\n",
      "(26, 27, 1, 0, 19, 18, 17, 16, 15, 14, 13, 12, 11, 10, 9, 8, 7, 6, 5, 4)\n",
      "(26, 27, 1, 0, 19, 18, 17, 16, 15, 14, 22, 23, 11, 10, 9, 8, 7, 6, 5, 4)\n",
      "(17, 18, 19, 0, 1, 2, 3, 4, 5, 6, 25, 24, 9, 10, 11, 12, 13, 14, 15, 16)\n",
      "(20, 21, 16, 15, 14, 13, 12, 11, 10, 9, 8, 7, 6, 5, 4, 3, 2, 1, 0, 19)\n",
      "(20, 21, 16, 15, 14, 13, 12, 11, 10, 9, 24, 25, 6, 5, 4, 3, 2, 1, 0, 19)\n"
     ]
    }
   ],
   "source": [
    "for ring in ri2.AtomRings():\n",
    "    print(ring)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 84,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x1780770fd00>"
      ]
     },
     "execution_count": 84,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rdDepictor.Compute2DCoords(m2)\n",
    "m2.__sssAtoms = ri2.AtomRings()[-1]\n",
    "m2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 85,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x1780770fd00>"
      ]
     },
     "execution_count": 85,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m2.__sssAtoms = ri2.AtomRings()[-2]\n",
    "m2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 92,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "87.1 µs ± 2.44 µs per loop (mean ± std. dev. of 7 runs, 10000 loops each)\n"
     ]
    }
   ],
   "source": [
    "%timeit m.ClearComputedProps();Chem.FindRingFamilies(m)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 93,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "242 µs ± 5.15 µs per loop (mean ± std. dev. of 7 runs, 1000 loops each)\n"
     ]
    }
   ],
   "source": [
    "%timeit m2.ClearComputedProps();Chem.GetSymmSSSR(m2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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