maxentile/toolkit-dependent interpretation of two molecules in coverage dataset.ipynb

## toolkit-dependent interpretation of two molecules in coverage dataset.ipynb
{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "dataset_type = \"OptimizationDataset\"\n",
    "dataset_name = \"OpenFF Gen 2 Opt Set 2 Coverage\"\n",
    "problem_records = [\"c1c[nh+]c(cc1cl)[s@@](=o)[o-]-0\", \"c1[c@@h]2[c@@h]([c@h]2o)c[nh2+]1-0\"]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "26f16294a2994cff91ab64c883ce0b2e",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": []
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "import qcportal\n",
    "\n",
    "from openforcefield.topology import Molecule\n",
    "\n",
    "from openforcefield.utils.toolkits import RDKitToolkitWrapper, OpenEyeToolkitWrapper\n",
    "\n",
    "oe = OpenEyeToolkitWrapper()\n",
    "rd = RDKitToolkitWrapper()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "\n",
       "<h3>FractalClient</h3>\n",
       "<ul>\n",
       "  <li><b>Server:   &nbsp; </b>The MolSSI QCArchive Server</li>\n",
       "  <li><b>Address:  &nbsp; </b>https://api.qcarchive.molssi.org:443/</li>\n",
       "  <li><b>Username: &nbsp; </b>None</li>\n",
       "</ul>\n"
      ],
      "text/plain": [
       "FractalClient(server_name='The MolSSI QCArchive Server', address='https://api.qcarchive.molssi.org:443/', username='None')"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "client = qcportal.FractalClient()\n",
    "client"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "ds = client.get_collection(dataset_type, dataset_name)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "record_name = problem_records[0]\n",
    "entry = ds.get_entry(record_name)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "#### Let's construct `Molecule.from_qcschema` using different toolkit backends"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f8fb0f40070>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "mol_rd = Molecule.from_qcschema(entry, toolkit_registry=rd)\n",
    "mol_rd"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f8fac16a970>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "mol_oe = Molecule.from_qcschema(entry, toolkit_registry=oe)\n",
    "mol_oe"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "#### Check for isomorphism"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "With RDKit backend, reported not isomorphic"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "False"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol_oe.is_isomorphic_with(mol_rd, toolkit_registry=rd)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "With OpenEye backend, error encountered when converting `mol_rd` to OpenEye"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Programming error: OpenEye atom stereochemistry assumptions failed.\n"
     ]
    }
   ],
   "source": [
    "try:\n",
    "    mol_oe.is_isomorphic_with(mol_rd, toolkit_registry=oe)\n",
    "except Exception as e:\n",
    "    print(e)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "#### What if we try `from_smiles` instead of `from_qcschema`?"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'[H:11][c:1]1[c:3]([n+:6]([c:5]([c:2]([c:4]1[Cl:10])[H:12])[S@@:9](=[O:8])[O-:7])[H:14])[H:13]'"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "smiles = entry.dict()['attributes']['canonical_isomeric_explicit_hydrogen_mapped_smiles']\n",
    "smiles"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f8fb0fa6eb0>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "mol_rd_from_smiles = Molecule.from_smiles(smiles, hydrogens_are_explicit=True, toolkit_registry=rd)\n",
    "mol_rd_from_smiles"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f8fb0ec7970>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "mol_oe_from_smiles = Molecule.from_smiles(smiles, hydrogens_are_explicit=True, toolkit_registry=oe)\n",
    "mol_oe_from_smiles"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "#### Check for isomorphism"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "With RDKit backend, reported not isomorphic"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "False"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol_oe_from_smiles.is_isomorphic_with(mol_rd_from_smiles, toolkit_registry=rd)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "With OpenEye backend, error encountered when converting `mol_rd_from_smiles` to OpenEye"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Programming error: OpenEye atom stereochemistry assumptions failed.\n"
     ]
    }
   ],
   "source": [
    "try:\n",
    "    mol_oe_from_smiles.is_isomorphic_with(mol_rd_from_smiles, toolkit_registry=oe)\n",
    "except Exception as e:\n",
    "    print(e)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "#### Similar situation for the other `problem_record`"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "c1[c@@h]2[c@@h]([c@h]2o)c[nh2+]1-0\n"
     ]
    }
   ],
   "source": [
    "record_name = problem_records[1]\n",
    "print(record_name)\n",
    "entry = ds.get_entry(record_name)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f8fb0e75170>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "mol_rd = Molecule.from_qcschema(entry, toolkit_registry=rd)\n",
    "mol_rd"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f8fb0fa6930>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "mol_oe = Molecule.from_qcschema(entry, toolkit_registry=oe)\n",
    "mol_oe"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "False"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol_oe.is_isomorphic_with(mol_rd, toolkit_registry=rd)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Programming error: OpenEye atom stereochemistry assumptions failed.\n"
     ]
    }
   ],
   "source": [
    "try:\n",
    "    mol_oe.is_isomorphic_with(mol_rd, toolkit_registry=oe)\n",
    "except Exception as e:\n",
    "    print(e)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python [conda env:espaloma]",
   "language": "python",
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