notebooks/2023_03_New_Stuff.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "id": "8128b0af",
   "metadata": {},
   "source": [
    "The 2023.03 RDKit release contains the usual long list of enhancements and bug fixes. The [list in the release notes](https://github.com/rdkit/rdkit/releases/tag/Release_2023_03_1) is too long to cover in detail but, as usual, I wanted to do a post with a few things that I think are highlights. "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "b83f6720",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:29:37.980805Z",
     "start_time": "2023-04-30T06:29:37.620764Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2023.03.1\n"
     ]
    }
   ],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "from rdkit.Chem import Draw\n",
    "import rdkit\n",
    "print(rdkit.__version__)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "3cff3675",
   "metadata": {},
   "source": [
    "# Making it easy to calculate all 2D descriptors\n",
    "\n",
    "There used to be a bit of a dance required in order to calculate all of the 2D descriptors. We've cleared that up in this release by adding a single function `Descriptors.CalcMolDescriptors()` which does the work.\n",
    "\n",
    "This is embarassingly simple to demonstrate:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "29d895dd",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:29:39.157915Z",
     "start_time": "2023-04-30T06:29:39.144181Z"
    }
   },
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x28090c5d700>"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "doravirine = Chem.MolFromSmiles('Cn1c(n[nH]c1=O)Cn2ccc(c(c2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F')\n",
    "doravirine"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "c5bbc5ea",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:29:39.867843Z",
     "start_time": "2023-04-30T06:29:39.631805Z"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'MaxAbsEStateIndex': 13.412553309006833,\n",
       " 'MaxEStateIndex': 13.412553309006833,\n",
       " 'MinAbsEStateIndex': 0.045220418860841605,\n",
       " 'MinEStateIndex': -4.871620672188628,\n",
       " 'qed': 0.6914051268589833,\n",
       " 'MolWt': 425.754,\n",
       " 'HeavyAtomMolWt': 414.66600000000005,\n",
       " 'ExactMolWt': 425.050251552,\n",
       " 'NumValenceElectrons': 150,\n",
       " 'NumRadicalElectrons': 0,\n",
       " 'MaxPartialCharge': 0.4197525104273902,\n",
       " 'MinPartialCharge': -0.45079941098947357,\n",
       " 'MaxAbsPartialCharge': 0.45079941098947357,\n",
       " 'MinAbsPartialCharge': 0.4197525104273902,\n",
       " 'FpDensityMorgan1': 1.3103448275862069,\n",
       " 'FpDensityMorgan2': 2.0344827586206895,\n",
       " 'FpDensityMorgan3': 2.6206896551724137,\n",
       " 'BCUT2D_MWHI': 35.495691906445956,\n",
       " 'BCUT2D_MWLOW': 10.182401353178228,\n",
       " 'BCUT2D_CHGHI': 2.363442602497932,\n",
       " 'BCUT2D_CHGLO': -2.1532454345808123,\n",
       " 'BCUT2D_LOGPHI': 2.362094239067197,\n",
       " 'BCUT2D_LOGPLOW': -2.2620565247489415,\n",
       " 'BCUT2D_MRHI': 6.30376236817795,\n",
       " 'BCUT2D_MRLOW': -0.13831572005086737,\n",
       " 'AvgIpc': 2.951845570725043,\n",
       " 'BalabanJ': 2.1143058157682066,\n",
       " 'BertzCT': 1236.821427505276,\n",
       " 'Chi0': 21.344570503761737,\n",
       " 'Chi0n': 14.619315272563007,\n",
       " 'Chi0v': 15.375244218581463,\n",
       " 'Chi1': 13.595574016164479,\n",
       " 'Chi1n': 7.8933192308003095,\n",
       " 'Chi1v': 8.271283703809537,\n",
       " 'Chi2n': 5.882827756329733,\n",
       " 'Chi2v': 6.319263536801718,\n",
       " 'Chi3n': 3.9307609940961763,\n",
       " 'Chi3v': 4.148978884332168,\n",
       " 'Chi4n': 2.4772835642835087,\n",
       " 'Chi4v': 2.7023697348309867,\n",
       " 'HallKierAlpha': -3.519999999999999,\n",
       " 'Ipc': 2291995.915536308,\n",
       " 'Kappa1': 20.220355828454835,\n",
       " 'Kappa2': 7.4789147435283585,\n",
       " 'Kappa3': 4.168020338062062,\n",
       " 'LabuteASA': 164.8909024413842,\n",
       " 'PEOE_VSA1': 9.303962601591405,\n",
       " 'PEOE_VSA10': 11.3129633249809,\n",
       " 'PEOE_VSA11': 5.824404497999927,\n",
       " 'PEOE_VSA12': 5.749511833283905,\n",
       " 'PEOE_VSA13': 5.559266895052007,\n",
       " 'PEOE_VSA14': 11.86604191564695,\n",
       " 'PEOE_VSA2': 9.361636831863176,\n",
       " 'PEOE_VSA3': 9.893218992372859,\n",
       " 'PEOE_VSA4': 23.531818506063985,\n",
       " 'PEOE_VSA5': 0.0,\n",
       " 'PEOE_VSA6': 11.600939890232516,\n",
       " 'PEOE_VSA7': 24.26546827384644,\n",
       " 'PEOE_VSA8': 18.267148868031594,\n",
       " 'PEOE_VSA9': 18.177429210401844,\n",
       " 'SMR_VSA1': 17.908108096824506,\n",
       " 'SMR_VSA10': 11.600939890232516,\n",
       " 'SMR_VSA2': 5.261891554738487,\n",
       " 'SMR_VSA3': 19.331562912184786,\n",
       " 'SMR_VSA4': 7.04767198267719,\n",
       " 'SMR_VSA5': 12.72105492335605,\n",
       " 'SMR_VSA6': 0.0,\n",
       " 'SMR_VSA7': 73.27433730199388,\n",
       " 'SMR_VSA8': 0.0,\n",
       " 'SMR_VSA9': 17.568244979360085,\n",
       " 'SlogP_VSA1': 15.98587324705553,\n",
       " 'SlogP_VSA10': 13.171245143024459,\n",
       " 'SlogP_VSA11': 11.49902366656781,\n",
       " 'SlogP_VSA12': 11.600939890232516,\n",
       " 'SlogP_VSA2': 19.331562912184786,\n",
       " 'SlogP_VSA3': 19.76872690603324,\n",
       " 'SlogP_VSA4': 11.33111286753076,\n",
       " 'SlogP_VSA5': 16.95130748139392,\n",
       " 'SlogP_VSA6': 40.05138621360316,\n",
       " 'SlogP_VSA7': 5.022633313741326,\n",
       " 'SlogP_VSA8': 0.0,\n",
       " 'SlogP_VSA9': 0.0,\n",
       " 'TPSA': 105.70000000000002,\n",
       " 'EState_VSA1': 28.738272135679853,\n",
       " 'EState_VSA10': 22.760319511168106,\n",
       " 'EState_VSA11': 0.0,\n",
       " 'EState_VSA2': 28.704757542634727,\n",
       " 'EState_VSA3': 6.06636706846161,\n",
       " 'EState_VSA4': 21.397409935657397,\n",
       " 'EState_VSA5': 19.18040611960041,\n",
       " 'EState_VSA6': 6.069221312792274,\n",
       " 'EState_VSA7': 0.0,\n",
       " 'EState_VSA8': 10.197363616602075,\n",
       " 'EState_VSA9': 21.599694398771053,\n",
       " 'VSA_EState1': 47.48050639865553,\n",
       " 'VSA_EState10': 5.842061004535676,\n",
       " 'VSA_EState2': 24.16343117595945,\n",
       " 'VSA_EState3': 14.921853617262808,\n",
       " 'VSA_EState4': -2.8980189732872814,\n",
       " 'VSA_EState5': -1.0781549918202147,\n",
       " 'VSA_EState6': 6.092225491490601,\n",
       " 'VSA_EState7': -3.945179835565914,\n",
       " 'VSA_EState8': -0.2762282865821226,\n",
       " 'VSA_EState9': 1.3919488437959202,\n",
       " 'FractionCSP3': 0.17647058823529413,\n",
       " 'HeavyAtomCount': 29,\n",
       " 'NHOHCount': 1,\n",
       " 'NOCount': 8,\n",
       " 'NumAliphaticCarbocycles': 0,\n",
       " 'NumAliphaticHeterocycles': 0,\n",
       " 'NumAliphaticRings': 0,\n",
       " 'NumAromaticCarbocycles': 1,\n",
       " 'NumAromaticHeterocycles': 2,\n",
       " 'NumAromaticRings': 3,\n",
       " 'NumHAcceptors': 7,\n",
       " 'NumHDonors': 1,\n",
       " 'NumHeteroatoms': 12,\n",
       " 'NumRotatableBonds': 4,\n",
       " 'NumSaturatedCarbocycles': 0,\n",
       " 'NumSaturatedHeterocycles': 0,\n",
       " 'NumSaturatedRings': 0,\n",
       " 'RingCount': 3,\n",
       " 'MolLogP': 2.65458,\n",
       " 'MolMR': 94.87570000000002,\n",
       " 'fr_Al_COO': 0,\n",
       " 'fr_Al_OH': 0,\n",
       " 'fr_Al_OH_noTert': 0,\n",
       " 'fr_ArN': 0,\n",
       " 'fr_Ar_COO': 0,\n",
       " 'fr_Ar_N': 4,\n",
       " 'fr_Ar_NH': 1,\n",
       " 'fr_Ar_OH': 0,\n",
       " 'fr_COO': 0,\n",
       " 'fr_COO2': 0,\n",
       " 'fr_C_O': 0,\n",
       " 'fr_C_O_noCOO': 0,\n",
       " 'fr_C_S': 0,\n",
       " 'fr_HOCCN': 0,\n",
       " 'fr_Imine': 0,\n",
       " 'fr_NH0': 4,\n",
       " 'fr_NH1': 1,\n",
       " 'fr_NH2': 0,\n",
       " 'fr_N_O': 0,\n",
       " 'fr_Ndealkylation1': 0,\n",
       " 'fr_Ndealkylation2': 0,\n",
       " 'fr_Nhpyrrole': 1,\n",
       " 'fr_SH': 0,\n",
       " 'fr_aldehyde': 0,\n",
       " 'fr_alkyl_carbamate': 0,\n",
       " 'fr_alkyl_halide': 3,\n",
       " 'fr_allylic_oxid': 0,\n",
       " 'fr_amide': 0,\n",
       " 'fr_amidine': 0,\n",
       " 'fr_aniline': 0,\n",
       " 'fr_aryl_methyl': 0,\n",
       " 'fr_azide': 0,\n",
       " 'fr_azo': 0,\n",
       " 'fr_barbitur': 0,\n",
       " 'fr_benzene': 1,\n",
       " 'fr_benzodiazepine': 0,\n",
       " 'fr_bicyclic': 0,\n",
       " 'fr_diazo': 0,\n",
       " 'fr_dihydropyridine': 0,\n",
       " 'fr_epoxide': 0,\n",
       " 'fr_ester': 0,\n",
       " 'fr_ether': 1,\n",
       " 'fr_furan': 0,\n",
       " 'fr_guanido': 0,\n",
       " 'fr_halogen': 4,\n",
       " 'fr_hdrzine': 0,\n",
       " 'fr_hdrzone': 0,\n",
       " 'fr_imidazole': 0,\n",
       " 'fr_imide': 0,\n",
       " 'fr_isocyan': 0,\n",
       " 'fr_isothiocyan': 0,\n",
       " 'fr_ketone': 0,\n",
       " 'fr_ketone_Topliss': 0,\n",
       " 'fr_lactam': 0,\n",
       " 'fr_lactone': 0,\n",
       " 'fr_methoxy': 0,\n",
       " 'fr_morpholine': 0,\n",
       " 'fr_nitrile': 1,\n",
       " 'fr_nitro': 0,\n",
       " 'fr_nitro_arom': 0,\n",
       " 'fr_nitro_arom_nonortho': 0,\n",
       " 'fr_nitroso': 0,\n",
       " 'fr_oxazole': 0,\n",
       " 'fr_oxime': 0,\n",
       " 'fr_para_hydroxylation': 0,\n",
       " 'fr_phenol': 0,\n",
       " 'fr_phenol_noOrthoHbond': 0,\n",
       " 'fr_phos_acid': 0,\n",
       " 'fr_phos_ester': 0,\n",
       " 'fr_piperdine': 0,\n",
       " 'fr_piperzine': 0,\n",
       " 'fr_priamide': 0,\n",
       " 'fr_prisulfonamd': 0,\n",
       " 'fr_pyridine': 1,\n",
       " 'fr_quatN': 0,\n",
       " 'fr_sulfide': 0,\n",
       " 'fr_sulfonamd': 0,\n",
       " 'fr_sulfone': 0,\n",
       " 'fr_term_acetylene': 0,\n",
       " 'fr_tetrazole': 0,\n",
       " 'fr_thiazole': 0,\n",
       " 'fr_thiocyan': 0,\n",
       " 'fr_thiophene': 0,\n",
       " 'fr_unbrch_alkane': 0,\n",
       " 'fr_urea': 0}"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from rdkit.Chem import Descriptors\n",
    "descrs = Descriptors.CalcMolDescriptors(doravirine)\n",
    "descrs"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "06dc5e0f",
   "metadata": {},
   "source": [
    "# Improved rendering of generic query atoms"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "363776af",
   "metadata": {},
   "source": [
    "Molecules with \"standard\" generic query atoms (A, Q, M, X, etc.) read in from mol/SDF files are now rendered much more readably than in previous versions.\n",
    "\n",
    "Here's an example:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "e022ea9e",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:29:44.489795Z",
     "start_time": "2023-04-30T06:29:44.479884Z"
    }
   },
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x28090d56500>"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "qmol = Chem.MolFromMolBlock('''\n",
    "  Mrv2305 04202308462D          \n",
    "\n",
    "  0  0  0     0  0            999 V3000\n",
    "M  V30 BEGIN CTAB\n",
    "M  V30 COUNTS 8 8 0 0 0\n",
    "M  V30 BEGIN ATOM\n",
    "M  V30 1 C -2.6667 3.8734 0 0\n",
    "M  V30 2 C -4.0003 3.1034 0 0\n",
    "M  V30 3 C -4.0003 1.5633 0 0\n",
    "M  V30 4 C -2.6667 0.7933 0 0\n",
    "M  V30 5 C -1.333 1.5633 0 0\n",
    "M  V30 6 C -1.333 3.1034 0 0\n",
    "M  V30 7 A 0.0007 3.8733 0 0\n",
    "M  V30 8 X -5.334 3.8733 0 0\n",
    "M  V30 END ATOM\n",
    "M  V30 BEGIN BOND\n",
    "M  V30 1 1 1 2\n",
    "M  V30 2 2 2 3\n",
    "M  V30 3 1 3 4\n",
    "M  V30 4 2 4 5\n",
    "M  V30 5 1 5 6\n",
    "M  V30 6 2 1 6\n",
    "M  V30 7 1 6 7\n",
    "M  V30 8 1 2 8\n",
    "M  V30 END BOND\n",
    "M  V30 END CTAB\n",
    "M  END\n",
    "''')\n",
    "qmol"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b483b3e8",
   "metadata": {},
   "source": [
    "As a reminder, this is what these looked like in previous versions:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "26b38256",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:29:45.928842Z",
     "start_time": "2023-04-30T06:29:45.919642Z"
    }
   },
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x28090d56500>"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "IPythonConsole.drawOptions.useComplexQueryAtomSymbols = False\n",
    "qmol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "a11d7067",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:29:47.559192Z",
     "start_time": "2023-04-30T06:29:47.556984Z"
    }
   },
   "outputs": [],
   "source": [
    "IPythonConsole.drawOptions.useComplexQueryAtomSymbols = True"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "5f29341b",
   "metadata": {},
   "source": [
    "# ChEMBL filter sets now available in the FilterCatalog\n",
    "\n",
    "This is based on Pat Walters' [version of the ChEMBL filters](https://github.com/PatWalters/rd_filters)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "b0c1e4fa",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:29:49.244801Z",
     "start_time": "2023-04-30T06:29:49.192034Z"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "770"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from rdkit.Chem import rdfiltercatalog\n",
    "\n",
    "fcp = rdfiltercatalog.FilterCatalogParams()\n",
    "fcp.AddCatalog(rdfiltercatalog.FilterCatalogParams.FilterCatalogs.CHEMBL)\n",
    "fc = rdfiltercatalog.FilterCatalog(fcp)\n",
    "fc.GetNumEntries()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "6777e8a7",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:29:49.961565Z",
     "start_time": "2023-04-30T06:29:49.957428Z"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "7"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m = Chem.MolFromSmiles('c1ccccc1CCl')\n",
    "l = fc.GetMatches(m)\n",
    "len(l)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "d7969c0c",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:29:51.965996Z",
     "start_time": "2023-04-30T06:29:51.954464Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "R1 Reactive alkyl halides\n",
      "alkyl halide\n",
      "primary_halide_sulfate\n",
      "alkyl_halides\n",
      "alkyl halide\n",
      "Filter6_benzyl_halide\n",
      "alkyl halide\n"
     ]
    }
   ],
   "source": [
    "for entry in l:\n",
    "    print(entry.GetDescription())\n"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "turkish-constitution",
   "metadata": {},
   "source": [
    "I've deliberately picked an example which demonstrates why one needs to be careful with these things. :-)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "d8936627",
   "metadata": {},
   "source": [
    "# Improved handling of organometallic species"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "raised-siemens",
   "metadata": {},
   "source": [
    "This is part of an ongoing series of improvements to do a better job handling organometallic species.\n",
    "\n",
    "In this release the major changes are to support switching between two common representations of molecules like ferrocene:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "dfc6717f",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:29:53.358163Z",
     "start_time": "2023-04-30T06:29:53.348476Z"
    }
   },
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x28090d56e30>"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "IPythonConsole.kekulizeStructures = False\n",
    "ferrocene = Chem.MolFromMolBlock('''\n",
    "  Mrv2211 04212306592D          \n",
    "\n",
    "  0  0  0     0  0            999 V3000\n",
    "M  V30 BEGIN CTAB\n",
    "M  V30 COUNTS 13 12 2 0 0\n",
    "M  V30 BEGIN ATOM\n",
    "M  V30 1 C -4.4799 15.329 0 0 CHG=-1\n",
    "M  V30 2 C -5.2994 16.3341 0 0\n",
    "M  V30 3 C -8.0977 16.3517 0 0\n",
    "M  V30 4 C -9.0012 15.3605 0 0\n",
    "M  V30 5 C -6.794 14.7503 0 0\n",
    "M  V30 6 C -4.3949 10.4304 0 0 CHG=-1\n",
    "M  V30 7 C -5.2144 11.4355 0 0\n",
    "M  V30 8 C -8.0127 11.4531 0 0\n",
    "M  V30 9 C -8.9162 10.4619 0 0\n",
    "M  V30 10 C -6.6924 9.8351 0 0\n",
    "M  V30 11 Fe -6.6772 12.9717 0 0 CHG=2\n",
    "M  V30 12 * -6.7645 15.6718 0 0\n",
    "M  V30 13 * -6.6461 10.7232 0 0\n",
    "M  V30 END ATOM\n",
    "M  V30 BEGIN BOND\n",
    "M  V30 1 9 12 11 ENDPTS=(5 1 2 3 4 5) ATTACH=ALL\n",
    "M  V30 2 4 1 5\n",
    "M  V30 3 4 4 5\n",
    "M  V30 4 4 4 3\n",
    "M  V30 5 4 2 3\n",
    "M  V30 6 4 1 2\n",
    "M  V30 7 4 6 10\n",
    "M  V30 8 4 9 10\n",
    "M  V30 9 4 9 8\n",
    "M  V30 10 4 7 8\n",
    "M  V30 11 4 6 7\n",
    "M  V30 12 9 13 11 ENDPTS=(5 6 7 8 9 10) ATTACH=ALL\n",
    "M  V30 END BOND\n",
    "M  V30 BEGIN SGROUP\n",
    "M  V30 1 DAT 0 ATOMS=(1 1) FIELDNAME=MRV_IMPLICIT_H -\n",
    "M  V30 FIELDDISP=\"    0.0000    0.0000    DR    ALL  0       0\" -\n",
    "M  V30 FIELDDATA=IMPL_H1\n",
    "M  V30 2 DAT 0 ATOMS=(1 6) FIELDNAME=MRV_IMPLICIT_H -\n",
    "M  V30 FIELDDISP=\"    0.0000    0.0000    DR    ALL  0       0\" -\n",
    "M  V30 FIELDDATA=IMPL_H1\n",
    "M  V30 END SGROUP\n",
    "M  V30 END CTAB\n",
    "M  END\n",
    "''')\n",
    "ferrocene"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "00820319",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:29:54.083178Z",
     "start_time": "2023-04-30T06:29:54.072205Z"
    }
   },
   "source": [
    "This shows one common representation: using a coordination/dative bond from a multi-center attachment point in the middle of each ring to indicate the haptic bonding of the rings to the metal. The new drawing code highlights the atoms involved in the haptic bond."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "51d23d2b",
   "metadata": {},
   "source": [
    "Sometimes it's useful to have another representation of these species which has direct dative bonds from the atoms in the ring to the metal. The `HapticBondsToDative()` function does this:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "connected-zimbabwe",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:31:22.492205Z",
     "start_time": "2023-04-30T06:31:22.485819Z"
    }
   },
   "outputs": [
    {
     "data": {
      "image/png": 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x4wghLy8v6otSHeHxeM7Ozmlpafr6+jdv3tTS0hLnFgCIRdaDs+BDVVFRMWrUKITQpEmTxNzLA88I0en0jlZNhYaGIoS++OKLTqt6+fIlg8GQl5cX5wT51tZWFxcXhFC/fv3+/vtvcZoKgPigNwq6SFdXNzo62sDA4Pbt23PmzOFwOJ1eoq2tvXDhQoFAcOLEiXYLiN8bPXnyJJ/P//LLLzs9I48giBUrVly+fFlDQyM6Opp6GAkAUgFhFHSdvr5+UlLSsGHDWlpaZs6cKU4kxQtI/f39Gxsb2+bisdFOw2hLS8uZM2eQeJNLGzduDAgIUFZWjoiIGD9+fKflAZCYrLvD4IP39OlTPT09hJCDg0Nzc3On5SdOnIgQOn36dNss8lhm0TVcunQJIWRoaNjpDvk///wzQkheXv7mzZudNgyAroEwCqSgoKAAL2gXJ5LibepNTEzaZr179w4hpKqqKrqGGTNmIISOHj0qupifnx+C7e9Az4MwCqTjwYMHeNPPefPmiX41qLm5GQ9opqent83F+5JwudyOLn/8+DGNRlNVVRW9w9758+eVlJQmTZrk5+cn/q8AoAtgbBRIx9ixY+Pi4vr27RsSEuLq6tra2tpRSQUFBXyKfbsrn/DwaF1dXUeXnzhxgiAINzc3dXX1jsqEhYV5eHg0NTW5uLgsX75csl8CgKRkHcfBRyU7OxvPtru7u4vY8uPFixdMJlNeXr6iokIoa8SIEQihgoKCdi9sbGzEW4rcu3evo8oTEhLw60nbt2/v2q8AQCLQGwXSZGJicuPGDTU1taCgoOXLl3f03qe+vv7s2bN5PB5+m5PKwMBg2LBhHfVG//zzz5qamsmTJwvtpU+6f/++s7Nzc3Pz6tWrd+3a1Z3fAoC4ZB3HwUcoNTUVb+WJI2m7ZfAroXp6ekL7hNrb2yOEOppYNzU1RQgFBQW1m1tQUKCrq4sQcnNzg+3vQK+B3iiQvqlTp4aEhCgqKvr7+3/33XftlmGz2WPGjCkrKwsLC6Om4zGBdl+rz8nJycrK0tLSwq8kCXn16pWtre3r169nz5595swZcd4QBUAq4E8N9Ag2m339+nVFRcVDhw798MMP7ZZZsWIFajPRJOJFJnzmkoeHR9udmSorK21tbV++fDllypS//vqLegwJAD0NwijoKXZ2dteuXVNQUDhw4ABeBi/Ew8NDXV391q1bq1at8vDwwGvvOwqjtbW1ly5dotFoeH8Tqrq6Ont7+4KCAmNj4xs3bqioqPTMDwKgfRBGQQ+aOXPmxYsXmUzmzp07d+/eLZT7+PFjvID0xIkTgYGB+PEfL3h6/fp1ZWUltXBgYCCHw2Gz2Xgqn9TY2Ojk5JSTk/P5559HR0fjywHoVbIenAUfv+DgYLzJ/J49e2JjY7du3ZqWlkYQxJgxY6h/isbGxnPnziW3AZWXl7916xZBEGFhYadOnRo9ejRC6Nq1a7jO06dPz58/PyQkZObMmQihzz77TKJzRACQIhpBEL0eusEnJzAw0NPTkyAIBoPR2tqqp6dXUFAwfvz4wsJCsoySklJTUxP1Knd3dzab7e7ujr+qqKikpaUZGxsXFxePGjWKx+PR6XSBQKCjo5OcnIx37QOg98FDPegNy5YtW7VqFUEQ+O2msrKy33///dq1a8rKymSZpqYmoakhFov1+PFj8iuHwzEzM3v37t2OHTt4PB5CCK9L9fT0hBgKZAjCKOgN1dXVJ0+epKbs379fW1sbT76TzMzMqF9NTU2Li4upKS0tLVFRURcuXKAm7tu3D0dVAGQCwijoDZqamkILOTkczvbt27/66qtvvvmGTBw7diz5mcFgjBs3TiiMent7nzt3TujlqOHDh8vLy/dMwwHoHIRR0BsYDEZWVpaVlRU18ezZs7m5uYcPHyZ3U2YwGAoKCvjzyJEjVVVVnz9/TpY3Nzd3dnYODw+nVuvt7X3v3r0e/wEAiCDjKS7wiQkLC9PX1yf//MaOHUsQRHFxMe5OslisOXPm4KwlS5Y0NDTQaDT8VVNTs6ioiDq5b2xsfPv2bVn/IADgZVDQu5ycnPLz8zds2ICf8fPy8uLi4gwMDI4cObJkyZKQkJBFixbhkoaGhngNE/569uzZkpKShw8fIoTk5eUPHDiQlZVlbm4uqx8CAAkWPAHZePz48axZs4yNjUNCQsguJ0KooaFBQ0NDIBCEhobW1NR4enoihNatW+fr64sQWr16dWJiYlRUFLVLC4BsQRgFskQQBDWGYmVlZcrKypqams+ePVu+fPnr16/z8vLwAn4A3kMQRgEAoFtgbBR8SOrq6pKTkysqKmTdEAD+BWEUyF5aWpre/2p3Of3z589nz5597949Z2fn3Nzc3m8nAO2C8SYge1wut7Gx8cGDB2RKu8vpBw8eHBkZqaam1qdPn4SEBGNjY4TQ2rVrhV6FAqCXQRgF7wUajdZ28j05OTk+Pl5JSWnhwoVDhgyh0Wh4/6ekpKTly5fX1ta+ePEiPz8/NzdXV1e3f//+smg4APBQD94PfD7/wX+VlZUhhI4fP+7m5qalpVVTU2NqavrmzRtc8siRI+rq6lOnTq2qqkpLS6upqUlLS3vx4oVMmw8+aTBTD2QvISHB1tZ2+PDh+OvSpUu3bdumra195swZJycnhNDkyZNdXV1XrVq1YcOGvn37+vj4kMuk5syZI3SaEwC9DMIokL2EhIT58+dTDw6prKzs16+fvr4+Xi7K4XCWL1/u4ODwxx9/4AJ2dnbLly9HCDU0NOBTSAGQFRgbBe8jdXV1Op1+8+ZNQ0NDarqFhYVQSYihQOZgbBS8jxQUFGxtbQ8cOMDn8xFCT548aWlpkXWjAGgfhFEgezQare2x8n5+fsXFxXp6egMHDnRzc3v16pVM2gZAp2BsFLzXuFwuQojchBSA9xCEUQAA6BZ4qAeylJuba25u/vLlS3EKV1dXOzk5wRJR8L6BMApkg8/nr1+/3sTE5M6dOywWS5xLxo4dGxERMXTo0P379+MTRgF4H0AYBTKQl5c3ZMiQQ4cO4TElcsd7LDEx8dtvvw0ICBC6Ck9DCQSCTZs2jRgxIj4+vtcaDIAIMDYKehWfz9+4ceOhQ4fI0z3l5OSqqqrU1dXJMlZWVikpKRoaGrW1tdRr79y5I3RqyLJly/bv36+jo9MLLQegI9AbBb2nrKxs8ODBBw8epJ6QvHHjRmoMRQjhA5fq6upKSkqo6RMnTpwwYQI1JTAwcPjw4VlZWT3ZagA6AWEU9JLS0lIrK6vS0lJqopKS0saNG6kpjx8/rqmpwZ8TEhKEKjl37pxQSn19/dGjR6XdWAAkAGEU9JKcnJzCwkKhxHXr1mlqalJTYmNjyc9tRz8NDQ2nTZsmlAgDU0C2IIyCXmJoaKirq0tNUVRU3LRpk1CxmJgY8nNcXFzbevz9/YVOwRsxYoT0mgmAxCCMgl4iEAioezjR6fRdu3b16dOHWobH4yUlJZFfy8rKCgoKhOoZPny4o6Mj/ozjqY+PT3h4eE+1G4DOQBgFveHt27csFovH4ykqKk6ePHngwIEnT54UGhVFCKWlpTU0NFBT2u2QHjly5Msvv5w1a9aJEydoNBqfz3d2dr5582YP/gAAOgYb5YEe19TUZGRkVF9fz2AwkpOTzczMOir57t07oZS6urq2xQYPHnz58mX8ub6+fuPGja2trfPmzYuJibGyspJiywEQB2Pnzp2ybgP4mAkEAjMzs2fPntFotODgYDabLaLwyJEjVVVVGxsbX716NWbMGA8PDx8fn7abP1FNmTLl3bt3GRkZfD7/8uXLdnZ2enp60v4RAIhEANCTZs6ciRCi0+m//vqrmJccOnQIIfTtt9+KWV4gECxduhQhRKPRJk2alJ+f39XGAtAVMDYKepCXlxcesly7du2PP/4o5lUEQaD/vvopDhqNFhAQYGdnRxDE7du3bWxsnj171rUGA9AFEEZBT9m/f7+fnx9CyM7ODncwxYTDqNCqJtHk5OSuXLliYmKCEHr9+vWMGTOeP38uWXMB6CoIo6BHXL58efPmzQghIyOjyMhIia7tQhhFCKmpqUVHR+PjRUtKSthsdnl5uUQ1ANA1EEaB9KWlpbm6uhIEoaenl5mZyWAwJLocv3Ev/kM9SUdHJyoqql+/fgihwsJCOzu76upqSSsBQFIQRoGUPXv2zMbGhs/nq6qqZmdnKysrS1pD13qj2LBhw27cuKGiooIQys/PZ7PZ1DX/APQECKNAmqqqqszMzLhcrpycXGZmptDbn2LqThhFCJmaml6/fl1OTg4hdP/+fUdHR6El/QBIF4RRIDVNTU0TJkyora2l0+lRUVFCR8yLr5thFCFkY2Pj5+eHa8jIyJg7d25zc3OXawNANAijQDr4fL6VlRU+BjkgIMDa2rrLVXV5bJRq2bJlu3fvHj9+PI1Gi4+PX7hwIZx0D3oIhFEgHfPnz8fbJ2/fvt3Dw6M7VXW/N4pt2bLFysqKIAgajRYWFubq6srn87tZJwBtQRgFUrB+/Xq8x5K7u/uuXbu6WZu0wihC6ODBgy4uLgRB0On0q1evfv3119SN9wGQCgijoLv279+Pz1aysrI6c+ZM9yvEkU4qYZROp58/f97W1lYgENDp9MDAwHXr1nW/WgCo4Eg70C3BwcGLFi0iCEJVVdXe3p4c0FRSUlJUVBRxoYaGRkejn+np6SkpKTY2Nra2th1drqysrKCgIKJ+6k6mTU1NO3bseP78OY1GIwhi3bp1vr6+on4VAJKAMAq6LjU1dfr06R/cgKOxsfGqVatWrFgh64aAjwSEUdBFT548GTduHJfLVVJS+u2334ROOW5qahK9xqiurq6jYcq4uLi4uLipU6daWFh0dDmHw+HxeCLqb7vqvqGhISEhgcvlIoTk5OTi4uJgc1IgFbBtM+iKN2/e4GX28vLyd+7cMTIykmLlTU1NcXFxtra2O3bskGK1CKE7d+5YW1tzOJyWlhZnZ+c7d+4MHTpUurcAnyCYYgISe/funbGxcX19PZ1Oj4yMlG4MRVJaN9quiRMnXrp0iclkIoSqq6udnZ05HI7U7wI+NRBGgWRaWlrMzc0rKipoNNr58+dtbGykfgtNTc3p06draGhIvWaEkKOj4+nTp/EygNzcXHd3dxjXAt0EYRRIgCAINpv9+PFjhNCvv/7q6uraE3epqalJTExsey6TtCxduhSfnUOj0a5du/bLL7/00I3AJwLCKJCAq6trcnIyQui7777D24n2BCkuv++Ij48PPqQEIbR9+/YrV6703L3ARw+mmIC4fvzxx0uXLiGEFi5ceODAgbYFUlJSDh8+bGFh4e3tjVOCgoL++OMPhJCmpiYOiwsWLPjmm29wbnBwMN4en8lkqqmpIYTmzJmzZMkSPDZaUFCwYMECXBKvQrWzs5s/fz5OiYmJuXr1KnlrVVVVGxubWbNm4a/JycnUvaJpNJq9vb2FhQUeFcV8fX3LysquXr1KEISHh8eoUaOkPsgLPhEQRoFYTpw4sXfvXoTQlClT/vzzz7YF9uzZs2XLFh0dnWHDhpGJZWVl9+7doxYzNTUlPxcVFQkdQ4+vxZ3EN2/eREVFUXP79u1LhtHs7OxTp05Rc+Xl5ckwmp6ejltLunv3bl1dXVJSErn/KX7B6c2bNykpKRwOZ/bs2VlZWdra2mL8xwDgf0AYBZ27du3a6tWrEUKjR49OSkpq93F78uTJffv23bJlC9mFRAh5eHjgN5HIVZwGBgZk7qJFi3BUbWlpwVuCjho1Cv03jBoZGXl6euKSjY2NXC53/Pjx5LUODg59+/YlvzY0NLBYLPLr9OnT9+zZQ35tbm4+ceJERUXFypUrg4KCyHRFRcXw8HArK6sHDx68ePFi4cKF0dHR1B4rAGLpvUNIwYcpLS0NnwKiq6vL4XBElKytrZXKHTdu3IgQ2rdvn1Rqwx49eqSuro4Q+u2334SySkpKBg0ahP93WL9+vRRvCj4RMMUERCkqKrK2tubz+Wpqavn5+aQXiWMAAAiISURBVG1PBKFu4imtJUpED0wxjR49OigoiE6nb9q06caNG9SsgQMHRkdH4yDr6+vr7+8vxfuCTwGEUdCh6upqExMTLperqKj44MGDtuOGeXl5I0eOTE1Nle59e2j5/RdffOHj46Ouro7PF6EyNDSMjo6Wl5dHCK1cuTIlJUW6twYfNwijoH1cLnfcuHH19fUMBiMpKYk6pokVFRXZ2dkVFxefPn1aurfuid4o5uPj8+DBAzs7u7ZZkyZNunLlCp1O5/P5Tk5OJSUlUr87+FhBGAXtIAjCxMSkrKyMRqOFhoZOnDhRqEBlZeXMmTMrKiqsra2PHz8u9bujngmjNBrts88+6yjXzMxs2bJlCKG6ujpra+vW1lapNwB8lGBSErTDysoKv6p07Nix2bNnC+XW19c7ODg8efLEzMzs+vXrovf97IKeC6NUaWlpqampa9asuX37Nt5TKjs7myCIuXPnhoaGKioqwpQ9EBP8oQBhrq6ueLhz27ZtK1eubFsgNTU1JydHWVnZwcGhpKQEr1KSol4Io5WVlfb29o2NjZGRkfi9LISQqqqqpaXl2rVr7ezsyLVWAHROhqsEwHsILzZCCC1ZsqSjMlwul9oDHTly5Lp166S12okgiLVr1yKEDh8+LK0KCYLgcrlJSUk7duywtLTcvXs3QRBHjhxBCMnJybFYrF27dqWmpvJ4vLYXlpWVbdmyxc7OztbW9v/+7/8aGhqk2CrwcYAwCv519OhRHBnt7e1FlywtLQ0ICFiwYAE+q0NTU7OlpYXMLSgo6E4z1qxZgxA6cuRIdyoh3b17197eXkVFhYz706ZNw1leXl4IIT09vdLS0navffny5YABA6ZPn37u3LkLFy5YWVmtXr2ax+Ndv379+vXrERERUmkh+NDBQz34R2hoKO4GGhsbC72F2Zaenp6np6enpyefz8/MzHzx4gU5kpifnz927NghQ4Y4ODjY29vb2NioqqpK1BKiew/1Dx8+LC4uJod05eXlo6OjaTSakZGRjY2NtbX1tGnTcNbhw4cfPnyYlpa2ePHiW7dutb3jzp07+/XrFxsbi3+di4sLn88nCALvPoXfSgAAeqPgH/hNHg0NjfT0dBwsuiYiIqJfv37kH5i8vLy3t7dENaxatQohdOzYMfEvKSoq8vf3X7x4cf/+/RFCmpqara2tOEsgEFy6dKmioqLdCysqKgwNDa9fv95u7ujRow8ePChR48EnCHqj4B979+51c3Orq6ubMmWKlpaWtbU1m812dHQcOHCgRPU4OjqWl5dnZ2dHR0ffvHkzMzOT+vI77rra2tpST+4UIunyey6XO2bMmKamJvx1wIABNjY29fX1+BY0Go36mr8QXV3dvLy8ju714sWLtgtmARACYRT8Y968ebGxsXFxceHh4Y8ePbp8+fLly5cRQoaGhk5OTmw228rKCr/n0yk6nW5qampqavrTTz/V1tZSjw49fvx4YGAgg8EwNzd3cHBwcHBgsVhCUYzo+KH+7du3iYmJCQkJCQkJYWFheEcoBQUFJyen1tZWa2tra2vr0aNHS/TDybs3NzdnZGQkJCTEx8dfvHjRwMBATU2t53aPBh8PWXeHwfuosLDw5MmTLi4u+E1zTEVFhc1m+/r6Pn/+vMs1nzp1ysbGhjrRHxISIlQGb0h66tQpauLhw4eFAq5Qga5pbW3Nysras2cPm81WUlIiKw8ICCAIAu+d2v27gI8bhFEgSktLS0pKyubNm1ksFrV7OHToUC8vr7CwsKampi5U29DQEBYWtnr16pEjR1JXSi1duvSnn37Cs0MbN27Mz88nszZs2IAQUlBQmD59uoj1SWIi/53Q1NSk9irw7woODn779i1BEH5+fioqKunp6fiq5ubmqqqqLt8UfKzgnHogrtevX0dHR0dERMTGxtbW1uJEJSWlqVOnstlsJycnQ0PDbtY/YMAA6h/k6tWryTVYf//9d0lJydSpU6l9RongXaJTU1MTEhJKS0vJ9KFDh7LZbDabbW1traWlRb2EIIhNmzYdOXLEyMhIS0srOzt769at69ev71oDwMcKwiiQGJ/Pv3//Ph5FzcjIwDNCiBKP7O3tqaMBYuLxeImJiVFRUadPn66rqxs0aJC3tzf5OkDXVFRUpKSkxMXFxcTEPH/+nEzv37+/paUlburgwYM7rSQ7O5vJZI4aNUpfX7877QEfJQijoFsqKysTExNxSC0vL8eJTCbT3NwcT0xNmDBB0hWgX3311dmzZ8+cOePh4dGFJlVVVWVkZKSlpZGvyeN0HR2d6dOnT5061cLCgrpVPgDdBGEUSIdAIMjJycF7fCQlJZHbOevq6trZ2Tk5Odna2goNRHbEw8MjMDDw7NmzeL8lcXA4nIyMDHz3nJwcsoOsoqIyefJk3Ec2MTGR+h6mACAIo6An1NTUxMfHx8XFRUZGkht3MhiM8ePHs9ns2bNnT5kyRUREW7ZsWVBQUGBgoLu7u4i7tLa25ubm4tCZnJzM4/FwupKS0oQJEywsLCRapAVAl0EYBT2rqKgoPDw8IiKCGunw8zWemBowYIDQJe7u7ufOnQsKClq6dKlQFjksiyeLmpubcToZo9lstoWFhaKiYk//LgBIEEZBL8HP3eHh4devX3/x4gVOpNPpJiYmOPxNmzYNH++xZMmSCxcunD9/3s3NDRfDk+xxcXHURQKIMqkl/ogBAFIHYRTIAA6L4eHhcXFxZI+yb9++NjY2bDb75s2boaGhBw8eVFZWlmh9EgAyAWEUyFJjYyNe5BQVFfX06dOOiunr6+MXPW1sbPT09HqzhQB0CsIoeF8UFxfjl/pv3rxpZmaWl5c3Y8YMWJ8E3n8QRsF7h8vlcrlcNTW1nj6OCQCpgDAKAADdAquRAQCgWyCMAgBAt0AYBQCAboEwCgAA3fL/UQAdrR5VBbEAAAEHelRYdHJka2l0UEtMIHJka2l0IDIwMjMuMDMuMQAAeJx7v2/tPQYg4GWAACYg5gZiESBuYGRzsALS/9kYmdkcEoAsZkbcNLEqpRi0wPZwcTOwZPAwgzBTBg8jEDMwZvCwcmbwcIAwewYPGxCzsgHFuTgEGYGYCYiZgZgFiFmBmA2I2YGYA4g5gVgE5HhWBhZmJkZWVk4OdjbxPqAAI9RnDNzh0f0HpjmXOoI466esPGC7pgnM1pvAeNDjAoT9ikXg4JwjEDXFGTcPWDPmgNmsi3sOvH6kBmbH3ll24Px3M4i4CcPBZ/bmYPbBFXwHPyarg9kqGtcOTIqRBbPnr756QLTHH8wWAwAL3T1oXZ4F4QAAAXh6VFh0TU9MIHJka2l0IDIwMjMuMDMuMQAAeJx9U8FuwyAMvecr/ANDYAyODz20SddNW1tp6/oHO+y+/9dskhQ6RYWg4Kf3gp9NOrDxMb79/MJt4Nh1AP7BIyJwjd777gi2gd3+8HqC4bLdLchw/jpdPiEEQA9l3nO3l/NxQQIM8ESOWMRrlFxE3ajE+TJUPbwcNk9hEaAJkkMRMkF2MVK4EyzMaMzeeWGemSnwKpOMKQoHnJPIPq0ykzGzYztcmeQ4+bjKzJOxKFSMeUfR0yNjPBsLVIwFFaT1JPrZWECemSmul0AmpoSMcxI5yCoz+MlZFrTjxfVarXVmgOfvQmUuX0Un/K+wxRrCdfu+CTfh/jTetX66DLvzaayXgXSl2mrSmWo/LYy1aaSMWDtjWqzlJ131cNZYmrgvcV8LRUrpm2qYnBvPKtbXDUAFsAWiArEFqHy0AZICqQWyArkFWAFugd5ybAEBmxVAX1w1iFW5ranFy8+p++4PJGe9J7ETK50AAAC6elRYdFNNSUxFUyByZGtpdCAyMDIzLjAzLjEAAHicLY5LCsMwDAWv0mVKbWH9LVqyLL1DyMr0Fjl8VScLgzR+zNNAquv2/j5oZ1HzHsurDhx15W186l5XyVnpflHL59dPzznwdiy1Qwv3ggas6OVZDcydChKETxDQGiZQYGs6Ex5SUMC1ce4C4hEzQJG7AsU/kEoWTJAdSNmBIMonCLRUNhDDOEuDpAT0vGIqOSRmgJucThSZClYt9+MHJ302AlPlO3EAAAAASUVORK5CYII=\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f4bf7592270>"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "dative_ferro = Chem.HapticBondsToDative(ferrocene)\n",
    "Chem.SanitizeMol(dative_ferro)\n",
    "dative_ferro"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b2049c01",
   "metadata": {},
   "source": [
    "As you might expect, you can also go from the dative representation back to the haptic one:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "id": "capital-rescue",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:31:33.358829Z",
     "start_time": "2023-04-30T06:31:33.350724Z"
    }
   },
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f4bf7592890>"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ferro2 = Chem.DativeBondsToHaptic(dative_ferro)\n",
    "Chem.SanitizeMol(ferro2)\n",
    "ferro2"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "unauthorized-transparency",
   "metadata": {},
   "source": [
    "This, of course, also works with other haptic bonds. Here's an example of a nickel complex with propylene:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "id": "scientific-constant",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-05-01T15:04:47.280164Z",
     "start_time": "2023-05-01T15:04:47.272498Z"
    }
   },
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f4bf75b13c0>"
      ]
     },
     "execution_count": 26,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ni_complex = Chem.MolFromMolBlock('''\n",
    "  Mrv2211 05012317022D          \n",
    "\n",
    "  0  0  0     0  0            999 V3000\n",
    "M  V30 BEGIN CTAB\n",
    "M  V30 COUNTS 9 6 0 0 0\n",
    "M  V30 BEGIN ATOM\n",
    "M  V30 1 C -10.7917 -1.75 0 0 CHG=-1\n",
    "M  V30 2 C -9.458 -0.98 0 0\n",
    "M  V30 3 C -8.1243 -1.75 0 0\n",
    "M  V30 4 * -9.458 -1.4933 0 0\n",
    "M  V30 5 C -10.792 -6.2983 0 0 CHG=-1\n",
    "M  V30 6 C -9.4583 -5.5283 0 0\n",
    "M  V30 7 C -8.1246 -6.2983 0 0\n",
    "M  V30 8 * -9.4583 -6.0416 0 0\n",
    "M  V30 9 Ni -9.25 -3.7083 0 0 CHG=2\n",
    "M  V30 END ATOM\n",
    "M  V30 BEGIN BOND\n",
    "M  V30 1 1 1 2\n",
    "M  V30 2 2 2 3\n",
    "M  V30 3 1 5 6\n",
    "M  V30 4 2 6 7\n",
    "M  V30 5 9 4 9 ENDPTS=(3 1 2 3) ATTACH=ALL\n",
    "M  V30 6 9 8 9 ENDPTS=(3 5 6 7) ATTACH=ALL\n",
    "M  V30 END BOND\n",
    "M  V30 END CTAB\n",
    "M  END\n",
    "''')\n",
    "ni_complex"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "id": "cleared-turtle",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-05-01T15:08:28.550084Z",
     "start_time": "2023-05-01T15:08:28.544618Z"
    }
   },
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f4bf75b1740>"
      ]
     },
     "execution_count": 30,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "dative_ni= Chem.HapticBondsToDative(ni_complex)\n",
    "Chem.SanitizeMol(dative_ni)\n",
    "dative_ni"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "id": "quiet-bedroom",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-05-01T15:08:43.743632Z",
     "start_time": "2023-05-01T15:08:43.733239Z"
    }
   },
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f4bf75b1350>"
      ]
     },
     "execution_count": 33,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ni2 = Chem.DativeBondsToHaptic(dative_ni)\n",
    "Chem.SanitizeMol(ni2)\n",
    "ni2"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "c1348eba",
   "metadata": {},
   "source": [
    "# Drawing molecules in arbitrary locations on a canvas\n",
    "\n",
    "By using the new `MolDraw2D.SetFlexiMode()` and `MolDraw2D.SetOffset()` methods, it's now possible to draw molecules in arbitrary locations on the `MolDraw2D` canvas. This, with a bit of work, allows considerably more complex molecular graphics to be created.\n",
    "\n",
    "Here's an example... I hope to show something more useful in a future post."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "5cc84a77",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:29:58.692892Z",
     "start_time": "2023-04-30T06:29:58.687514Z"
    }
   },
   "outputs": [],
   "source": [
    "# structures from: https://pubs.acs.org/doi/10.1021/acs.jmedchem.3c00210\n",
    "hit = Chem.MolFromSmiles('c1ccc(o1)-c1cc(n(n1)C(=O)CCC(=O)O)-c1c(Cl)nc2cc(C)ccc2c1')\n",
    "lead = Chem.MolFromSmiles('c1ccc(o1)-c1cc(nn1C(C)(C)C)-c1[nH]c2ccc(Cl)cc2n1')\n",
    "interm = Chem.MolFromSmiles('c1ccc(o1)-c1cc(nn1C(C)(C)C)-c1oc2ccccc2n1')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "3e377089",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:29:59.087112Z",
     "start_time": "2023-04-30T06:29:59.080376Z"
    }
   },
   "outputs": [],
   "source": [
    "hitLabel = 'Hit 1a\\nP2Y6R : 0.126 uM'\n",
    "leadLabel = '50\\nP2Y6R : 5.9 nM'\n",
    "intermLabel = '16\\nP2Y6R : 30.8 nM'"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "0f16da78",
   "metadata": {
    "ExecuteTime": {
     "end_time": "2023-04-30T06:29:59.696826Z",
     "start_time": "2023-04-30T06:29:59.519941Z"
    }
   },
   "outputs": [
    {
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       "</svg>"
      ],
      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from IPython.display import SVG\n",
    "\n",
    "from rdkit import Geometry\n",
    "from rdkit.Chem.Draw import rdMolDraw2D\n",
    "sizer = rdMolDraw2D.MolDraw2DSVG(-1,-1)\n",
    "hit_sz = sizer.GetMolSize(hit,legend=hitLabel)\n",
    "lead_sz = sizer.GetMolSize(lead,legend=leadLabel)\n",
    "interm_sz = sizer.GetMolSize(interm,legend=intermLabel)\n",
    "\n",
    "arrowLength = 100\n",
    "arrowPadding = 10\n",
    "\n",
    "width = max((lead_sz[0]+interm_sz[0]),hit_sz[0])\n",
    "secondRowHeight = max(lead_sz[1],interm_sz[1])\n",
    "height = secondRowHeight+hit_sz[1]+arrowLength + arrowPadding\n",
    "d2d = rdMolDraw2D.MolDraw2DSVG(width,height)\n",
    "d2d.SetFlexiMode(True)\n",
    "d2d.ClearDrawing()\n",
    "d2d.drawOptions().clearBackground = False\n",
    "d2d.SetOffset(width//2 - hit_sz[0]//2,0)\n",
    "d2d.DrawMolecule(hit,legend=hitLabel)\n",
    "\n",
    "d2d.SetOffset(0,height-secondRowHeight)\n",
    "d2d.DrawMolecule(interm,legend=intermLabel)\n",
    "\n",
    "d2d.SetOffset(width - lead_sz[0],height-secondRowHeight)\n",
    "d2d.DrawMolecule(lead,legend=leadLabel)\n",
    "\n",
    "\n",
    "arrowStart = Geometry.Point2D(width//2,hit_sz[1]+arrowPadding/2)\n",
    "arrowEnd1 = arrowStart + Geometry.Point2D(0,arrowLength)\n",
    "arrowEnd1.x -= interm_sz[0]/2\n",
    "arrowEnd2 = arrowStart + Geometry.Point2D(0,arrowLength)\n",
    "arrowEnd2.x += lead_sz[0]/2\n",
    "\n",
    "d2d.SetOffset(0,0)\n",
    "d2d.SetLineWidth(4)\n",
    "d2d.DrawArrow(arrowStart,arrowEnd1,rawCoords=True)\n",
    "d2d.DrawArrow(arrowStart,arrowEnd2,rawCoords=True)\n",
    "\n",
    "labelPos = arrowStart\n",
    "labelPos.y += arrowLength/2\n",
    "d2d.SetFontSize(d2d.FontSize()*1.5)\n",
    "d2d.DrawString(\"optimization\",labelPos,0,rawCoords=True)\n",
    "\n",
    "d2d.FinishDrawing()\n",
    "\n",
    "SVG(d2d.GetDrawingText())"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "e054a606",
   "metadata": {},
   "source": [
    "As mentioned, there is some work required to figure out where to place everything on the canvas, but I think this opens the doors to doing a bunch of cool molecular visualizations."
   ]
  },
  {
   "cell_type": "markdown",
   "id": "87d5170a",
   "metadata": {},
   "source": [
    "That's it for this post. I'll probably do another one or two of this as other thing strike me. If you see something in the release notes that you're curious about, leave a commet. I'll try and do a follow up to answer whatever questions come up."
   ]
  }
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