iwatobipen/kupqake_test.ipynb

## kupqake_test.ipynb
{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 89,
   "id": "6580b040-4009-4940-9790-db9ac387435f",
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem import Draw\n",
    "from rdkit.Chem import rdDepictor\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "from collections import defaultdict\n",
    "IPythonConsole.drawOptions.addAtomIndices = True"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 90,
   "id": "47119049-c795-4a28-ac80-1c5d97f6c31b",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "4\n"
     ]
    }
   ],
   "source": [
    "mols = [m for m in Chem.SDMolSupplier('./data/output/qupkake_output.sdf')]\n",
    "print(len(mols))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 91,
   "id": "04d8b39f-ea51-4a44-a4ae-0198b5e6171c",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<IPython.core.display.Image object>"
      ]
     },
     "execution_count": 91,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "for m in mols:\n",
    "    rdDepictor.Compute2DCoords(m)\n",
    "Draw.MolsToGridImage(mols, molsPerRow=5)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 93,
   "id": "559d7256-9900-44aa-855f-3b7aceeada07",
   "metadata": {},
   "outputs": [],
   "source": [
    "def get_pka_info(mols):\n",
    "    res_mol = Chem.Mol(mols[0])\n",
    "    for k in res_mol.GetPropNames():\n",
    "        res_mol.ClearProp(k)\n",
    "    res = defaultdict(list)\n",
    "    for mol in mols:\n",
    "        data = mol.GetPropsAsDict()\n",
    "        res[data['idx']].append(f\"{data['pka_type'][:1]}:{data['pka']} \")\n",
    "    for k,v in res.items():\n",
    "        res_mol.GetAtomWithIdx(k).SetProp('atomNote', ''.join(v))\n",
    "    return (res, res_mol)\n",
    "    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 94,
   "id": "e5758b8d-8d3e-461b-98b5-69edc05a8136",
   "metadata": {},
   "outputs": [],
   "source": [
    "res, resmol = get_pka_info(mols)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 95,
   "id": "d136d94b-3a50-4b7f-bee1-376e09710eba",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "defaultdict(list,\n",
       "            {0: ['b:4.080122 ', 'a:5.601739 '],\n",
       "             6: ['b:3.593634 ', 'a:4.996715 ']})"
      ]
     },
     "execution_count": 95,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "res"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 96,
   "id": "caff3657-cfa0-441c-832c-fdd22bd88e20",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x767c91f84310>"
      ]
     },
     "execution_count": 96,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "resmol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "05105b76-5697-4696-bcbe-c31687244f4c",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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