vfscalfani/RSC_CICAG_examples.ipynb

## RSC_CICAG_examples.ipynb
{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Supplementary Python Code for \"Molecule Normalisation...\"\n",
    "V.F. Scalfani"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 39,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "RDKit version:  2024.03.2\n"
     ]
    }
   ],
   "source": [
    "# Import RDKit modules and print version\n",
    "from rdkit import Chem\n",
    "from rdkit import rdBase\n",
    "from rdkit.Chem import Draw\n",
    "from rdkit.Chem import rdDepictor\n",
    "rdDepictor.SetPreferCoordGen(True)\n",
    "\n",
    "print('RDKit version: ',rdBase.rdkitVersion)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7ebd62552e30>"
      ]
     },
     "execution_count": 40,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# load molfile of alanine from PubChem, CID 5950\n",
    "mol = Chem.MolFromMolBlock(\"\"\"5950\n",
    "  -OEChem-05162410522D\n",
    "\n",
    " 13 12  0     1  0  0  0  0  0999 V2000\n",
    "    5.1350   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    2.5369    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    3.4030   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n",
    "    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    3.4030    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    2.7830   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    3.4030   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    4.0230   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    2.5369    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "    5.6720    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n",
    "  1  6  1  0  0  0  0\n",
    "  1 13  1  0  0  0  0\n",
    "  2  6  2  0  0  0  0\n",
    "  4  3  1  6  0  0  0\n",
    "  3 11  1  0  0  0  0\n",
    "  3 12  1  0  0  0  0\n",
    "  4  5  1  0  0  0  0\n",
    "  4  6  1  0  0  0  0\n",
    "  4  7  1  0  0  0  0\n",
    "  5  8  1  0  0  0  0\n",
    "  5  9  1  0  0  0  0\n",
    "  5 10  1  0  0  0  0\n",
    "M  END\n",
    "> <PUBCHEM_COMPOUND_CID>\n",
    "5950\n",
    "\n",
    "> <PUBCHEM_COMPOUND_CANONICALIZED>\n",
    "1\n",
    "\n",
    "> <PUBCHEM_CACTVS_COMPLEXITY>\n",
    "61.8\n",
    "\n",
    "> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>\n",
    "3\n",
    "\n",
    "> <PUBCHEM_CACTVS_HBOND_DONOR>\n",
    "2\n",
    "\n",
    "> <PUBCHEM_CACTVS_ROTATABLE_BOND>\n",
    "1\n",
    "\n",
    "> <PUBCHEM_CACTVS_SUBSKEYS>\n",
    "AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==\n",
    "\n",
    "> <PUBCHEM_IUPAC_OPENEYE_NAME>\n",
    "(2S)-2-aminopropanoic acid\n",
    "\n",
    "> <PUBCHEM_IUPAC_CAS_NAME>\n",
    "(2S)-2-aminopropanoic acid\n",
    "\n",
    "> <PUBCHEM_IUPAC_NAME_MARKUP>\n",
    "(2<I>S</I>)-2-aminopropanoic acid\n",
    "\n",
    "> <PUBCHEM_IUPAC_NAME>\n",
    "(2S)-2-aminopropanoic acid\n",
    "\n",
    "> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>\n",
    "(2S)-2-azanylpropanoic acid\n",
    "\n",
    "> <PUBCHEM_IUPAC_TRADITIONAL_NAME>\n",
    "(2S)-2-aminopropionic acid\n",
    "\n",
    "> <PUBCHEM_IUPAC_INCHI>\n",
    "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1\n",
    "\n",
    "> <PUBCHEM_IUPAC_INCHIKEY>\n",
    "QNAYBMKLOCPYGJ-REOHCLBHSA-N\n",
    "\n",
    "> <PUBCHEM_XLOGP3>\n",
    "-3\n",
    "\n",
    "> <PUBCHEM_EXACT_MASS>\n",
    "89.047678466\n",
    "\n",
    "> <PUBCHEM_MOLECULAR_FORMULA>\n",
    "C3H7NO2\n",
    "\n",
    "> <PUBCHEM_MOLECULAR_WEIGHT>\n",
    "89.09\n",
    "\n",
    "> <PUBCHEM_OPENEYE_CAN_SMILES>\n",
    "CC(C(=O)O)N\n",
    "\n",
    "> <PUBCHEM_OPENEYE_ISO_SMILES>\n",
    "C[C@@H](C(=O)O)N\n",
    "\n",
    "> <PUBCHEM_CACTVS_TPSA>\n",
    "63.3\n",
    "\n",
    "> <PUBCHEM_MONOISOTOPIC_WEIGHT>\n",
    "89.047678466\n",
    "\n",
    "> <PUBCHEM_TOTAL_CHARGE>\n",
    "0\n",
    "\n",
    "> <PUBCHEM_HEAVY_ATOM_COUNT>\n",
    "6\n",
    "\n",
    "> <PUBCHEM_ATOM_DEF_STEREO_COUNT>\n",
    "1\n",
    "\n",
    "> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>\n",
    "0\n",
    "\n",
    "> <PUBCHEM_BOND_DEF_STEREO_COUNT>\n",
    "0\n",
    "\n",
    "> <PUBCHEM_BOND_UDEF_STEREO_COUNT>\n",
    "0\n",
    "\n",
    "> <PUBCHEM_ISOTOPIC_ATOM_COUNT>\n",
    "0\n",
    "\n",
    "> <PUBCHEM_COMPONENT_COUNT>\n",
    "1\n",
    "\n",
    "> <PUBCHEM_CACTVS_TAUTO_COUNT>\n",
    "-1\n",
    "\n",
    "> <PUBCHEM_COORDINATE_TYPE>\n",
    "1\n",
    "5\n",
    "255\n",
    "\n",
    "> <PUBCHEM_BONDANNOTATIONS>\n",
    "4  3  6\n",
    "\n",
    "$$$$\n",
    "\"\"\"\n",
    ")\n",
    "mol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 41,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'C[C@H](N)C(=O)O'"
      ]
     },
     "execution_count": 41,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.MolToSmiles(mol,canonical=True) # True is default"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 42,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1'"
      ]
     },
     "execution_count": 42,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.MolToInchi(mol)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 43,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'C(=O)(O)[C@@H](N)C',\n",
       " 'C(=O)(O)[C@H](C)N',\n",
       " 'C(=O)([C@@H](N)C)O',\n",
       " 'C(=O)([C@H](C)N)O',\n",
       " 'C(O)(=O)[C@@H](N)C',\n",
       " 'C(O)(=O)[C@H](C)N',\n",
       " 'C(O)([C@@H](N)C)=O',\n",
       " 'C(O)([C@H](C)N)=O',\n",
       " 'C([C@@H](N)C)(=O)O',\n",
       " 'C([C@@H](N)C)(O)=O',\n",
       " 'C([C@H](C)N)(=O)O',\n",
       " 'C([C@H](C)N)(O)=O',\n",
       " 'C[C@@H](C(=O)O)N',\n",
       " 'C[C@@H](C(O)=O)N',\n",
       " 'C[C@H](N)C(=O)O',\n",
       " 'C[C@H](N)C(O)=O',\n",
       " 'N[C@@H](C)C(=O)O',\n",
       " 'N[C@@H](C)C(O)=O',\n",
       " 'N[C@H](C(=O)O)C',\n",
       " 'N[C@H](C(O)=O)C',\n",
       " 'O=C(O)[C@@H](N)C',\n",
       " 'O=C(O)[C@H](C)N',\n",
       " 'O=C([C@@H](N)C)O',\n",
       " 'O=C([C@H](C)N)O',\n",
       " 'OC(=O)[C@@H](N)C',\n",
       " 'OC(=O)[C@H](C)N',\n",
       " 'OC([C@@H](N)C)=O',\n",
       " 'OC([C@H](C)N)=O',\n",
       " '[C@@H](C(=O)O)(C)N',\n",
       " '[C@@H](C(O)=O)(C)N',\n",
       " '[C@@H](C)(N)C(=O)O',\n",
       " '[C@@H](C)(N)C(O)=O',\n",
       " '[C@@H](N)(C(=O)O)C',\n",
       " '[C@@H](N)(C(O)=O)C',\n",
       " '[C@H](C(=O)O)(N)C',\n",
       " '[C@H](C(O)=O)(N)C',\n",
       " '[C@H](C)(C(=O)O)N',\n",
       " '[C@H](C)(C(O)=O)N',\n",
       " '[C@H](N)(C)C(=O)O',\n",
       " '[C@H](N)(C)C(O)=O'}"
      ]
     },
     "execution_count": 43,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Generate different SMILES for alanine\n",
    "random_smiles = Chem.MolToRandomSmilesVect(mol, 1000)\n",
    "random_smiles_unique = set(random_smiles)\n",
    "random_smiles_unique"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 44,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "40"
      ]
     },
     "execution_count": 44,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Get number\n",
    "len(set(random_smiles))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 45,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7ebd625533e0>"
      ]
     },
     "execution_count": 45,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Tautomer Example\n",
    "# Guanabenz\n",
    "# https://pubs.acs.org/doi/10.1021/acs.joc.6b01258\n",
    "\n",
    "# azine form\n",
    "azine_mol = Chem.MolFromSmiles(r'NC(N)=N/N=C/C1=C(Cl)C=CC=C1Cl')\n",
    "azine_mol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 46,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7ebd62553060>"
      ]
     },
     "execution_count": 46,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# hydrozone form\n",
    "hydrazone_mol = Chem.MolFromSmiles(r'N=C(N)N/N=C/C1=C(Cl)C=CC=C1Cl')\n",
    "hydrazone_mol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 47,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+\n",
      "InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+\n"
     ]
    }
   ],
   "source": [
    "# The InChI treats this structure in a different way, generating the same InChI from the two different representations\n",
    "inchi_from_azine = Chem.MolToInchi(azine_mol)\n",
    "inchi_from_hydrazone = Chem.MolToInchi(hydrazone_mol)\n",
    "print(inchi_from_azine)\n",
    "print(inchi_from_hydrazone)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 48,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "True"
      ]
     },
     "execution_count": 48,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "inchi_from_azine == inchi_from_hydrazone"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 49,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7ebd60a24c80>"
      ]
     },
     "execution_count": 49,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Since the two strings are the same they must generate the same representation\n",
    "# RDKit generates the hydrazone form; the InChI itself does not specify this\n",
    "Chem.MolFromInchi(inchi_from_azine)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 50,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "('InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+', 'AuxInfo=1/1/N:11,10,12,6,7,8,13,2,9,14,1,3,5,4/E:(2,3)(6,7)(9,10)(11,12)/rA:14NCNNNCCCClCCCCCl/rB:s1;s2;d2;s4;d+5;s6;d7;s8;s8;d10;s11;s7d12;s13;/rC:;;;;;;;;;;;;;;')\n",
      "('InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+', 'AuxInfo=1/1/N:11,10,12,6,7,8,13,2,9,14,1,3,5,4/E:(2,3)(6,7)(9,10)(11,12)/rA:14NCNNNCCCClCCCCCl/rB:d1;s2;s2;s4;d+5;s6;d7;s8;s8;d10;s11;s7d12;s13;/rC:;;;;;;;;;;;;;;')\n"
     ]
    }
   ],
   "source": [
    "# If uniting these two representations is not the desired behaviour, there are ways around it. \n",
    "# The InChI code generates auxiliary information (AuxInfo). This can be used to distinguish the two forms\n",
    "auxinfo_from_azine = Chem.MolToInchiAndAuxInfo(azine_mol)\n",
    "auxinfo_from_hydrazone = Chem.MolToInchiAndAuxInfo(hydrazone_mol)\n",
    "print(auxinfo_from_azine)\n",
    "print(auxinfo_from_hydrazone)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 51,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "False"
      ]
     },
     "execution_count": 51,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "auxinfo_from_azine == auxinfo_from_hydrazone"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 52,
   "metadata": {},
   "outputs": [],
   "source": [
    "# RDKit does not currently support the generation of mol from InChI and AuxInfo together.\n",
    "# It is unlikely that such a facility would be heavily used."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 53,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "InChI=1/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+/f/h11-12H2\n",
      "InChI=1/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+/f/h11,14H,12H2/b11-8?,13-4+\n"
     ]
    }
   ],
   "source": [
    "# Alternatively, we can use a non-Standard InChI be adding the FixedH option to the generation step:\n",
    "inchi_from_azine_FixedH = Chem.MolToInchi(azine_mol,options='/FixedH')\n",
    "inchi_from_hydrazone_FixedH = Chem.MolToInchi(hydrazone_mol,options='/FixedH')\n",
    "print(inchi_from_azine_FixedH)\n",
    "print(inchi_from_hydrazone_FixedH)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 54,
   "metadata": {},
   "outputs": [],
   "source": [
    "# There are now two distinct InChI. Note that these begin InChI=1 and not InChI=1S as before\n",
    "# This means that they are non-standard InChI. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 55,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7ebd60a26730>"
      ]
     },
     "execution_count": 55,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.MolFromInchi(inchi_from_azine_FixedH)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 56,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7ebd60a257e0>"
      ]
     },
     "execution_count": 56,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.MolFromInchi(inchi_from_hydrazone_FixedH)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 58,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7ebd60a27840>"
      ]
     },
     "execution_count": 58,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# valence example\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "from rdkit.Chem import Draw\n",
    "IPythonConsole.drawOptions.addAtomIndices = True\n",
    "IPythonConsole.molSize = 300,300\n",
    "\n",
    "# SMARTS Query used in PubChem: [SD4;H1;+0]\n",
    "# https://pubchem.ncbi.nlm.nih.gov/compound/142608067\n",
    "mol = Chem.MolFromSmiles('CN1CCCS1C2=CN=CC=C2')\n",
    "mol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 59,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'C9H14N2S'"
      ]
     },
     "execution_count": 59,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from rdkit.Chem import rdMolDescriptors\n",
    "rdMolDescriptors.CalcMolFormula(mol)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 60,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "5 S 4 1 0 1\n"
     ]
    }
   ],
   "source": [
    "for atom in mol.GetAtoms():\n",
    "   if atom.GetSymbol() == 'S':\n",
    "       print(atom.GetIdx(), atom.GetSymbol(), atom.GetTotalValence(), atom.GetNumImplicitHs(), atom.GetNumExplicitHs(), atom.GetTotalNumHs())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 61,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[11:14:28] WARNING: Accepted unusual valence(s): S(3)\n",
      "\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "'InChI=1S/C9H13N2S/c1-11-6-3-7-12(11)9-4-2-5-10-8-9/h2,4-5,8H,3,6-7H2,1H3'"
      ]
     },
     "execution_count": 61,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.MolToInchi(mol)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 62,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7ebd60a268f0>"
      ]
     },
     "execution_count": 62,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.MolFromInchi('InChI=1S/C9H13N2S/c1-11-6-3-7-12(11)9-4-2-5-10-8-9/h2,4-5,8H,3,6-7H2,1H3')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 63,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'InChI=1S/C9H14N2S/c1-11-6-3-7-12(11)9-4-2-5-10-8-9/h2,4-5,8,12H,3,6-7H2,1H3'"
      ]
     },
     "execution_count": 63,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Now compute the InChi, but first add hydrogens to the graph explicitly\n",
    "# Then tell InChI not to add any H's\n",
    "# Cuation: most of RDKit code assumes hydrogens are not in graph\n",
    "molH = Chem.AddHs(mol)\n",
    "Chem.MolToInchi(molH,options='/DoNotAddH')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 64,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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VKFeVlZWBgYEVFRVz5879/vvvpUogAHh4eHh4eAykALUIYWVlZUJCwp9//rls2TJra+vc3NwjR464uLgsW7aMdmn0EcIvLFzc0HBatERT01xb2w6AzeU+5PFqmbW0te1pVShXjY2Ns2fPLigo8PHx+fXXXzU1KSRCLULo4OCQlZUVGRl59uzZysrKoUOHhoaGbt++3djYmHZp9NXUHBYlcMiQuba2H+vqjhO929lZUV//R13dMROTf1EqUI64XO6iRYsyMzMdHR1PnjxpYGBApQw1vSdUAbK6J8zLc29rywGAIUMCHR1Pqc8HawQCwSuvvHLs2DEbG5ukpKSRI0fSqkRdfuKoRzxeLZNAABg6dINa/T5s2rTp2LFjxsbGp0+fpphAUKsfOnoaj1cpeq2pqcrPnOhmz5490dHRurq6J0+e9PT0pFsMhlCtaWgMEb1ua8umWIki/fAD/9dfSzQ0NH766afnn3+edjkYQvWmpWXJZuszr8vL93C5JXTrUYCTJ2H1ao37978+fPj8Sy+9RLscAAyh2mObmb3OvOJyizkc76qqr/n8Rro1yU9qKrz6KvB48O67sHz5NNrlCKld62hNTY2xsbGWlhbtQgZK1DqqqWnGYkmYqoPPb2JWfrp1lMt9xOE8x4zYZrDZekOGzDc3f93Y+AUWS1sOtdORlweTJ0NtLaxeDYcO0a6mCzU6E/7yyy8mJiYWFhZGRkYffvgh7XJkhser7ewsF/+PSWCPtLVtnZwu6OtPEC0RCNrq6n69d29+VpbVo0ebuNxihXwf8lVaCnPmQG0t/OtfcOAA7Wr+SS3OhBUVFRs2bDh27FjXhb6+vkeOHHFwcKBV1QCJzoQ6Oo4aGhJGHTBRhN7HjhLCa2z8q6bmx4aGeIHgH8/oY7MN7e0PmJsHya52RWtogClTICsLnnsOLlwAfX3aBXUj3VBzZcPlcqOiooYMGQIAbDZ7/PjxHA5n4cKFGhoaAKClpRUSEtLQ0EC7zP64edMwPR3S06G+/rTElUtLI5iV79yZJn5NHq+uquqbO3empaezmU3S0yE9nV1X96eMCle01lYyeTIBIK6upKaGdjU9UeXL0cTERE9Pz40bNzY0NMyYMSMrK+vWrVvOzs7Hjx8vLi4ODg7m8/mff/65i4vLoUOHBAIB7XoHBQ0NEwuLVU5OFz08SoYNCwFgRjMLiopW8vlNlIuTHp8Pb7wBV6/C8OGQkABmZrQL6olqhvDOnTtz586dOXNmXl6es7PzqVOnzp8/7+bmJlrBxsbm4MGDaWlpfn5+5eXla9as8fHxSUpKoljzYKOlZWNnF21r+wnzJY9X09BwCgBaWlLLy3d27eUfzEJD4fhxMDeH8+fBfrAOQVe1ENbV1YWGhrq5uSUkJJiamkZGRt6+fXvu3Lk9ruzl5XX16tW4uDh7e/uMjIzJkycvWbKkuFgV2iFkZdiwjVpawpltOzruAsDjxx+Vle24fdv+4cNloiFvg9P778NXX4GeHvz5J4wdS7ua3qlOCHk83qFDh5ydnT///HOBQBAUFHTnzp2wsDBmwoLesFisxYsX5+fnR0RE6OjoHDt2bOzYsTt27GhvbxezlfpgsTR0dYWfumSadiwtN5qYvEhIZ03Nj3l5HvfuzWlsTKRaY88OHoTdu0FDA376Cfz9aVcjloqE8MKFCxMmTFizZk1VVVVAQEBmZmZsbOzQoX19zrO+vv6OHTvu3r0bFBTU2tq6c+dOJyen2NhYudasLJ58pBDYbCMAMDR8fvToP93c7g4bFsJm6zc0nCkomJmXN766+pBA0Ea10r/Fx8O6dcBiwcGDsHAh7WokUfoQFhQULFmyZMaMGdnZ2Y6OjnFxcRcuXOjfJ53t7OxiY2MvXrzo4eFRUlKyfPnygICA27dvy7zmrpqamh49ejRom4Xa2/NFY0r19P7+nKGOzmg7u2gPj1I7uyhtbdu2tttFRWtyckaVle3g8aopFSt05QosXQp8PuzeDStX0q2lb2g3z/ZfU1MTcw0JAAYGBhEREe3t7eI3qaio6EuHBJ/Pj4mJGTZsGACw2eygoKDKykoZVf23c+fOidqKdHV1165dK9UEQTLqouDfu7ewpuYnPr+HQ3O5Zbm545kNb97U6+zs+akBAkFHbW1cfr4Ps2ZGhs6DB0FtbXl9/15kKDubmJoSAPKf/1A5fn8oZQiZkFhaWopCUl5eLn4TUYfhpk2b+niU2tpa0S0l08Yjmtlu4PLz8/X09CZOnHjlypX8/Px9+/ax2ew333yz73uQSQgbGy89yZj+/fuLyss/qqn5sb4+obLy66KitZmZQ0RdhWVluyQepanpakHBvPR0FtO1ePfujPr6+L5/RwNXUkLs7AgAWbCA8HiKPPKAKF8IL1++LPoA2LPPPpuSkiJxk/j4eCcnJ2aTBQsWCASCvh+Ow+HMmSP83Lqzs3NCQsIAav/bZ599BgBXrlwRLZk+fbqxsTGfz+/jHmQSwkePtnfpke/1X1HRWkL6+kNra8t7+HD1zZu6zLYbNuT/9BPhcvu4NVMtuX9f+E/iz+PRI+GaTU2EwyEjRpBp04ikS6LBRZlCWFJSEhQUxEyGZWtrGxMTIzFOXSPk5OR08uTJ/h36/PnzY580cs+bN+/evXv924/Ivn37AOD48eOiJc8//7yZmVnf95Cf752TMy4nZ1xT0/8krlxZ+RWz8oMHK7q91dycVlLydlbW8B7jx+H49SXkT+vsrCwr25Gc/BoAASC2tuSjj0gfJ1ueMoUwWwGQAwckrDxhgnDN2FhCCCktJUo3Ako5QtjS0hIREcE8kVhfXz8sLKypqUn8JjK/mGQuaJm5oQY+3u3+/fv6+vrGxsYHDhxoampKSEhgs9l9n/i5R3x+6wC2FrS13amt/bWy8kB5eWRl5YG6uj+43EcDqYcQ0tFBYmKIm5swJ4aGJDiYcDgStuoaQmNjUloqbuVuIVRGgz2EAoGA6UyHJ316Dx8+FL9JZ2fnwYMHmf4J5o5Rhs8hLCsrCw4OZmZ3tba2PnjwYN8vILs5efIksx9DQ0MtLa13332331V1dlYXF4dkZzvy+W393olcXb1K5s0jLBYBIGw2mTePnD/f68pdQwhAXntN3J7VOoSlpaVVVVUyLOVpN27cYB7UCAATJ068du2axE0uXLjg7u7ObDJt2rSsrCx5FJaenu7n58ccxcvLqy+FdXPv3j07Ozt/f/+zZ89u2LDBwsKCxWK9//770u5HIOh4/Hgf04KSkaHV2Jgo7R4U6c4dEhJC9PSEsfHyIjExpPOpWfy7hRBAXGLVNIQZGRlBQUGamprm5vJ6kmtpaanohMOM85R4wikoKFi8eDETDKbDUE61MZ4+RRcVFfV98zlz5gwZMqS2tpb5sqGhITAwEACSk5P7vpOGhvO5ua7MzdvduzNaW3Ok+x4oqaggERHEwkIYnpEjSWTkP24XRSGcNk34wtGRtPVyjlfHEC5evJjFYvn4+IwZM0YeIWxtbY2MjDQyMgIAbW3tvtx6NTc3d+swbOvt/5isdbtZ7fuhzc3NJ0+e3HXJhQsXACA6Orovm7e1cQoK5jLxy8lxqq/vZ4MTRe3tJCaGjBsnjJCREQkJIcythiiEsbHE1VX4OiKi5/2oYwhTUlJKS0sJIUuXLpV5COPj40eNGiVqhLx//7749bt2GLJYrL50GMpDcXFxUJDwM692dnYxMTESN3FxcbG0tOzaOx8VFQUAx44dE78hj1f76FFYRoZ2ejpkZpqUl0cKBDLrvVQ8Pp+cP0/mzRMGae1aQrqE8KefSHy88LWODrlzp4c9qGMIRWQbwps3b4omn/P09Lx8+bLETa5fv/7cc88xm/j4+PSlw1CuLl26JBouJ/F29L///S8ATJky5dSpU6mpqVFRUUZGRmPHjhU76IdfXR1z69Ywpiv8wYOg3oawKKOMDPL668KYdQ0hIWT2bOGXU6aQp/ukMIQyCGF1dXVISAjzUXdzc/OoqCiepMEOXTsMhw8f3pcOQ8WQarzbr7/+6unpyUw5ZWBgsGzZssePH/e2ckPD+dxctycd7gGtrbfl8x0MCt1CmJdHtLSES44c6b4yhnBAIew69wTT81ZfXy9+E+YeTE9Pr+8dhoonVRdlZ2dnbW2tmD8iTIPTiRNT0tPh9m276mrJ17rKrlsICSEbNwqXWFqSJ41ZQhjC/ofw/Pnz48YJR+XPmDEjNzdX/PpMa+SIESP63mFIV7fxbqdPSz3upKGhYcuWLUyD07hxtmVlHwsESjUcq7+eDmFDA7GxES58661/rIwh7E8Iu/12njp1SuImN27c6Novd/Xq1X4cl4r+jXcTCAQxMTHMI00pNjjR8nQICSE//ihcyGaTrv04GELpQlhbWxsSEsI8h7GPQ8m6dhgOcIQKLdKOd0tNTRU1OHl7e0vVc6gaegyhQECmThUuHz/+7w9JYAj7GsKuQ8k0NTWDg4MlfkKvo6ODaTPse4fhYNaX8W6DtsFJwXoMISEkN/fvFhrRwO6+h7ChoeHTTz/19fX973//2+2txMTEOXPm2Nvbjx07dv369fL4+KgYUofw7t27YWFhYWFhLi4uenp6zOu7d++K2eSLL74QDSULCAjoy1AyaTsMlUVv491aWloiIyMNDQ0Hc4OTwvQWQkLIli3Ct8zMSHU1IX0LYV1d3TvvvGNsbMxchf3nnx/4PXHiBJvNdnZ2/uCDDzZs2KCrqztmzBiJbYQy1J/Oeq+nXL9+vceVz507Z2trK9VQsq4dhmPHjv3rr7+krXCQe7qF6cCBA8yXzF+cBw8e0K6RMjEhbGkhI0cK3w0NJaRvIWxubn711Vd//PHH2tpaFovVNYQ8Hs/Ozs7W1laUOmam9n6M4+03OX6Korq6mvnTzmKxXnzxRYlzT3TtMDQzM+tLh6Hyampq2r59OzPejflvH0eoqwMxISSE/P678F0tLXLnjtT3hN1CeOXKFQAIDw8XLeHz+ba2to6OjgP9NvpMjiE8ceIE02ednZ0tfs2nOwzr+vjxTyVXWFjINIFu375d6Rqc5Ed8CAkhc+cKV1i4cKAh3L9/PwCc/+fHNF555RUWi6WwNgg5zrZGCGFC1XXq66d1m6w+MzMzOjraxEQtHt08atQoR0dHAAgMDGTabFBfREeDri4AwB9/QEHBgHZVUVEBAMwgJxFLS0tCSGWlgmYZl+P/eOZalPlvj7pOVu/k5MRMVu/q6iq/kpBqGD0awsKEr5sG9oAMPp8PAN1miGYGSHR2dg5o130mxxAyF1rMf7tpaWnZsGGDaLL66OjonJyc3iarV23M9QLTLYH6bts2eDJ314Aw/bfV1f+YK7WqqgoAFHY5JvfL0R5/vXR0dC5fvsxMVs/hcEJCQlTg0blitLa2ZmRk5Ofn0y5EdejowBdfyGA/zHgmDofTdSGHwzExMenx/CEPdO5DNDU1v/nmm6ysrNjY2G6X4yopNzd34sSJy5cvp12ISpk1C156aaA7CQgI0NbW/uWXX0RLHjx4cP369cDAQIVdnmgq5jBPE43MUnN4Ofo0Ly9gLowknoqioqCpCZiHTVtbi1uzqKhIdM1ZVVWVkZGhoaHh6elpamq6du3aqKio8PDwdevWVVZWBgcHa2pqholuOhVAfg2v2dnZAODm5ia/QyiLtLQ0APD29n76LWYmq6SkJMVXpVZWrVrV7Tff1NSUeaujo2PZsmWi1mkzM7Pff/9dkbXJ8UxI8G88ko9bt+DyZZgzR4q2mfDw8LfeeqvrEmZYCABoa2vHxMR8+OGHeXl5+vr6Xl5eTOuowlC7HFUrYv4e4Z+qfvjySzh8GNhsKUI4YsQI0djAHtnY2NjY2MigOOlhBzFSPj4+AAA3btCuQ0YwhEj5MCFMS6Ndh4zQ6SdUN/ijkC13dzAwgIICqKmhXYos4JmQMsxnP2howDPPACGQkUG7FFnAECKlpEpXpHg5qgj4o5A5b28AVWmbwTMhZZjP/mHOhNev065DFjCESCk5OL9LfeUAAA4lSURBVMCwYVBZCUVFtEsZMAwhUlYTJwKoxG0h3hMqAo6YkQeVuS3EMyFSVs8+C4BnQoQoevZZYLEgPR14PNqlDAyGUBHwmlMezMzAwQFaWkDZZyzAe0LK8Kc0EKrRZY9nQqTEVKNtBkOoCHi6kxM8EyIZwHwOxIQJoKUF2dnQ0kK7lAHAe0KkxPT0wM0NeDzIzKRdygDgmRApNxW4IsUQKgKOmJGfKVNyxo8PvX17Pe1C+g9nW0PKzd0dsrI+b2pyoF1I/+GZECm3cePGGRsbFxYWKuwhSjKHIVQEvCiQHzabPWHCBABIT0+nXUs/YQgpw3wOnI+PDwCkKW3jDHZRIKXn7e0NADeUduAMngkVAf8eyRVzJkxNTWV+zkoHQ0gZ5nPg7O3tra2ta2pqCgsLadfSHxhCpAqYK1IlvS3Ee0KkCpT6thDPhIqAI2bk7dlnnwU8EyJEkY+PD5vNzsjI6OzspF2L1DCESBUMGTJkzJgx7e3tOTk5tGuRGt4TKgJejiqA8nbZ45kQqQjlbZvBECIVIeqyp12I1PByVBHwR6EAnp6eOjo6eXl5jY2NtGuRDp4JKcN8StTe3p6cnHzp0qXy8nIxq+no6Hh4eAgEgps3byqsNpnAEKJB7ZdffrG2tvbz8wsICLC1tV2xYgWXy+1tZSVtm8EQKgKe7vonLS1t2bJlzs7Ot27dKi0tDQsL++GHH7Zu3drb+kwIla5tBu8JKcOfkhiRkZECgeDo0aPjx4+3sbHZu3fvlClTDhw4UF9f3+P6Pj4+5ubmRkZGCq5zgKidCRMSEpTusgEpkkAgOH/+vJ+f38iRI0ULX3311Y6OjkuXLvW4ibOzc3V19XfffaegEmVEjhM9idHc3Lx69ery8vJFixbt27fP3t6eShkK4+bmFhcXN2zYMNqFKJNHjx41Nze7uLh0Xch8yeFwetxESS8o6JwJWSzW8uXLtbW1jx075urqGhkZ2dHRQaUSxRg2bNjixYunTJny9Ft4OdobpqfB3Ny868KhQ4cCQENDA52a5EOOIXzw4AEAPHz48Om3DAwM9u7dW1BQEBQU1NzcvG3btjFjxsTGxsqvmEGLmSNMeWcKkx9NTU0A6PbXua2tDQC0tLTo1CQfcgxhc3MzALT0/pQAOzu72NjYixcvenh4lJSULF++PCAg4Pbt2/IraRBi/t4rXf+yAlhaWgJAVVVV14XMl1ZWVnRqkg+5X462trbm5uaKWWHatGmZmZkxMTFDhw69dOmSl5fXmjVruv3oVdWDBw+U8aM3imFqaurg4PC///2v68wxV65cAQAvLy96dckBkZvq6moDAwMA0NXVDQ8Pb25uFr9+bW1tSEgIcxFiamoaFRXV2dkpv/Lo6uzsPHjwIHPDo6+v//jxY9oVDUbvvfceABw/fpz5sq6ubvjw4Y6Ojnw+n25hstX/ED5+/NjV1dXBwWHp0qW9rZORkbFkyRI2mw0ANjY2Bw8elPjj43A4gYGBzB8IFxeXhISEflc4aCUkJIga/Xx8fE6dOtXjah999NGMnqSkpCi4YFrq6uocHR11dXVDQ0N37drl7OysoaHx119/0a5LxvofwiVLlgwbNsze3n7y5Mni10xLS5s0aRLzO+ft7Z2cnCxx5/Hx8aNHj2Y2mTdv3v379/td56By586dxYsXM9/XmDFj4uLixKz8/fffB/8TM4nDtWvXFFYwdRUVFevWrXNxcbG1tZ03b96VK1doVyR7/QzhqVOnAODIkSPu7u4SQ0gIEQgEMTExzP00i8UKCgoqLy8XvwmXy42KijI2NgYAbW3tkJCQhoaG/lU7GNTV1YWFheno6ACAoaFhREREe3u7tDvx9fV1c3MTCATyqBDR0p8QNjQ02NraTp06VSAQ9DGEjObm5oiICF1dXQAwMDCIiIhoa2sTv0lpaemyZctYLBaLxZ42rTo2lijdbyCfz4+JiWF66tlsdlBQUP/uAK9duwYA33//vawLRJT1J4RvvfWWjo4Oh8MhhEgVQkZBQYHokszR0VH8JRnj+vXrb7xxFIAAkOeeI6mp/aiajosXL44fP575ZqdOnZqZmdnvXS1cuNDS0lLiny2kdKQOYXJyMpvN/uCDD5gv+xFCxoULF9zd3ZnfTqZ7UPz6AgGJiyP29gSAsFhk8WJSVNSPwypOcXFxUFAQ8w3a2dnFxMQM5DKysLBQQ0Njz549MqwQDRLShbC9vX3s2LFOTk6i+5l+h5A8aaa3sLAAAE1NzeDg4KqqKvGbtLSQiAiiq0sAiIEBiYggg/DE0PWqW19fvy9X3RKtW7dOX1+/urpaJhWiQUW6EG7fvh0A/vjjj9onxo0b5+vrW1tby+Px+ldBTU2NqHvQzMwsKipK4q6Ki0lQEGGuTu3sSExM/44sewKBIC4uzs7Ojml/Wrx4cZEsztc1NTUGBgbr1q0b+K7QICRdCMWM2cvIyBhIHfn5+S+88AKzq7Fjx/alL+jiReLhIYzitGkkK2sgx5eBtLQ0X19fUU9MUlKSrPa8e/duNptdUFAgqx2iQUW6EMY9xd7efuzYsXFxcbW1tQOv5tixY8yHx6ysvF55hffggYT1+XwSE0OGDiUAhM0mQUGksnLgVUituJisXNluYDAMAGxtbY8cOSLDXoT29nZra+uFCxfKaodosBnosLWB3BP2qK2tbdeuXdOmFQIQPT0SHk4kDXcjtbUkJIRoahIAYmpKoqKIwoa7tbSQHTuIvj4BIDNmJL3//vsSR+dJ6/Dhw+rWQa9uBl0IGaWlJDiYsNkEgNjYkJgYyd2DHA4JDBRenbq4EAUMd4uPJyNHCo84bx4pLJTLUTw8PLy9veWyazQ4DDSEDQ0NjY2NMinlaWlpxNdX+Fvu7U36MNyNHD9OHByEmyxcSOrq5FJYRgaZPFl4lAkTiPyGUnG53PT09NLSUnkdAA0CcvwUhUwIBCQmhlhZCbsHg4KIpOFuhMslUVHE2Jh4epL+Ntn2qqqKhIQQDQ0CQMzNSVSU7A+B1M1gDyGjuVnq7sHSUpKdLcsaRNkGIFpaJCSE1NfLcv9IbSlHCBkFBWTxYuFFoKMjETPcbd8+MmOG8N+5cxJ2u3OncE0x/Y3x8WT0aOGhZ8wgeXn9/BYQepoyhZBx4QJxdxfmISCA9Djc7d//Fq4AQEaMkNC+umiRcM2IiB7ezc//R3vP6dMy+SYQ+pvyzcAdEAA3b8LBg2BhARcvwoQJsGYNVFf3un5REezd258D1dZCaCi4u8OZM2BmBlFRkJ0Nc+b0u3CEeqZ8IQQATU0IDoY7dyAkBADg0CFwdoboaODxel5/3z7Iy5Ni/zyecJ+ffw4AEBwMHA6EhoImnVlakYpTyhAyzMwgOhqys2H2bKithY0bwd0dzp79xzpDhwIAcLnwn/9Al+mCxElMhGeeEZ5dp08XnnWZ/SAkD0ocQoaLC5w5A7/9BiNHAocDu3b9493Vq8HWFgDgf/+DmBjJe+NyYfVqyMkBJyc4eRISE+HJx60QkhelDyHj5ZchPx9274bo6H8s19OD8HDh63ffhZoaCfvR1oboaNi3D7KzYd48uZSKUDcqEkIA0NWF996DpyekXLUKmI+2V1fDli2S9zN/PrzzDmhry75ChHqkOiHsjYYGfPklMM96+P576OV5PghRo/ohBAB/f1i0CACAENiwAXDOazSoqEUIAeCTT0BfHwAgNxf27aNdDUJdqEsIR4yA994Tvt61CwoLqVaDUBfqEkIA2LwZmLnn29pgwwba1SD0hBqFUFsbvv5a2EKTkADx8bQLQggA1CqEADBlCixdKny9aROo9NOBkdJQrxACwP79MGQIAMD9+9179hGiQu1CaGUFO3YIX+/ZA/iYakSd2oUQADZsAE9PAIDGRti5k3Y1SO2pYwi7jqH55hu4e5d2QUi9qWMIAcDPD958EwCgsxNu36ZcDFJzahpCAPjkE7CwoF0EQuocQnNz2L2bdhEIqXMIAWD1anjuOdpFILWn1iFks+Grr0BDg3YdSL2xSB+nXlEqRUXC+ddsbMDaWsLKeXnQ1gYAYG0NNjZyrw2hblQzhAgpEbW+HEVoMMAQIkQZhhAhyjCECFGGIUSIMgwhQpRhCBGiDEOIEGVq9LCvM2fOnDhxor6+3tHR8d///reDgwPtihACUJ8RM6tWrTp8+LCjo6OVlVVmZiYh5MyZM88//zztuhBSjxAeP3785ZdfXrly5aFDh9hs9sOHD/39/XV0dO7evauBw7cRbWpxT/jHH38AwIcffshmswFg5MiRa9euLSwsTEpKol0aQuoRwvr6ek1NTTMzM9ESb29vAMjMzKRXFEJCahFCNzc3Ho+XmJgoWlJcXAwAlTjhIRoE1KJ1dP369d9+++2iRYtWrlxpZGSUnJyckpJCuyiEhNTiTDh8+PDr16+/+OKLCQkJf/31l7u7+8GDBwGg6wUqQrSoxZkQAEaPHn3kyBHRl59//jkAuLm50asIISG16KLohhAyfvz44uLi8vJyPT092uUgdacWl6MA8ODBA+bPTWtr66ZNm7Kzs7dv344JRIOBWpwJa2pqRo4cqa2tbWFhUVJSwuVyN23a9NFHH7GYqfARokotQggA+fn5iYmJNTU1VlZWL7zwwqhRo2hXhJCQuoQQoUFLXe4JERq0MIQIUYYhRIgyDCFClGEIEaIMQ4gQZRhChCjDECJEGYYQIcowhAhRhiFEiDIMIUKUYQgRogxDiBBlGEKEKMMQIkQZhhAhyjCECFGGIUSIMgwhQpRhCBGiDEOIEGUYQoQowxAiRBmGECHKMIQIUYYhRIgyDCFClGEIEaIMQ4gQZRhChCjDECJE2f8DYcFA+Dl7hhoAAAEQelRYdHJka2l0UEtMIHJka2l0IDIwMjQuMDMuMgAAeJx7v2/tPQYgEABiRgYI4AFiXiBuYGRTMADSzCxsCRYgmpEFIsCEJIAhg6lCA2wGO4RmZldQANECCiB5NkYWbgYuBkbmDCZGlgQmVgYmNgZmjgQWzgwmVi4GNm4Gdo4MJnbOBA6gKm4GJyaIFk52DmZWoAJuNvFZSO5m4PnKcNpe90rRfrCPajkO/JMo3gti380+Zn/t6EV7EPsK26L95yQf2oHYxb0cB47PaAer71FldtDd5ApW4xsvZJ/lux3MfrTo7L6gWxA1s1jP7pP1qgabWRG6aH/PzuNg8Y6ODfYsHV9sQOzUte/sVgk/AJsvBgAUNT7NUSeipgAAAVd6VFh0TU9MIHJka2l0IDIwMjQuMDMuMgAAeJx9k9tuwzAIhu/zFLxALTA+cbGLHKpp2ppKa9d32P3eX4OkmVPJnZ1IAX2A+XE6sPU5vX//wN/yU9cB4D+PiMCNEbE7gX3AcHx9m2G89sPmGc9f8/UC5IFYY3Q/sv31fNo8BCOQiyVKynBAJ6HEqBEOl1VDvYIH74h9YjYSo3CT5DVlRNKU5BKX0uSCZSTnUyyaEV1gSU0wbqV5KU3PSyclvcMgVhpdzt43uawcupgpL0cM7LHJFausJ9NW7pUTtSvLRmK4y/OMJIR57bv4NWlM+AQlRclxvveDXtpS6qgvpmBKKxg4P0oJt/7jJWz4cZ4eLsF6LYbzPNVrsWyq0w/21hGbGeskSV2pzsvMXIcSdEvVPhix05gUqaVEbR2K3+kVFJKdKGbTvnmyqBrBy9l3Hmt4357Z2x+j390vTQWpXSsNqOoAAADnelRYdFNNSUxFUyByZGtpdCAyMDI0LjAzLjIAAHicTY6xTgQxDER/hRKkxfLYsZOYchuqExIlokArStgTuvI+nk0WLtvlPc1kPJ8wz/Pb6/M7Fizfy7Lg7noPsmI1T49MNRWz6QmkuSJPTCy1bEKI0y5yFukJM94EyLW0BJNlZG8mqXA3yR3eSkmzb2YbSMxJtU2xQ/8dvDncHEi8SFfm3JUQVH1PWb0p8f2zP9WKVrRP1m3yYfq4rF8vP+s5mNrztF4+iQMDwCGDLHSARBrgYYcSwgeVyANylAE16oAUOByBwOEKvf4CgnBpsMpzeMIAAAAASUVORK5CYII=",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7ebd60a266c0>"
      ]
     },
     "execution_count": 64,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.MolFromInchi('InChI=1S/C9H14N2S/c1-11-6-3-7-12(11)9-4-2-5-10-8-9/h2,4-5,8,12H,3,6-7H2,1H3')"
   ]
  },
  {
   "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": "3.12.3"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 4
}