Align3Dpair.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 30,
   "metadata": {},
   "outputs": [],
   "source": [
    "from openbabel import pybel\n",
    "import os\n",
    "import re\n",
    "import argparse\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "from rdkit.Chem import AllChem\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem.rdMolAlign import AlignMol\n",
    "from rdkit.Chem import Draw\n",
    "from rdkit.Chem.Draw.MolDrawing import MolDrawing, DrawingOptions #Only needed if modifying defaults\n",
    "import copy\n",
    "from openbabel import openbabel as ob"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "directory = \"/home/jpam/Dropbox/eduardo/3D1/\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 59,
   "metadata": {},
   "outputs": [],
   "source": [
    "ref = Chem.MolFromPDBFile(os.path.join(directory,\"conferir_coordenadas/5HT2A_9o_original.pdb\"))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 60,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7fc78ae7ce90>"
      ]
     },
     "execution_count": 60,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ref"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 61,
   "metadata": {},
   "outputs": [],
   "source": [
    "rdmol = Chem.MolFromMol2File(os.path.join(directory,\"conjunto_treinamento_allana\",\"resultados\",\"5HT2A_9o.mol2\"))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 62,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7fc78ae803a0>"
      ]
     },
     "execution_count": 62,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rdmol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 63,
   "metadata": {},
   "outputs": [],
   "source": [
    "rdmols = [ref,rdmol]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 64,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<rdkit.Chem.rdFMCS.MCSResult at 0x7fc78ae84580>"
      ]
     },
     "execution_count": 64,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from rdkit.Chem import rdFMCS\n",
    "res=rdFMCS.FindMCS(rdmols)\n",
    "res"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 50,
   "metadata": {},
   "outputs": [],
   "source": [
    "def mol_with_atom_index(mol):\n",
    "    for atom in mol.GetAtoms():\n",
    "        atom.SetAtomMapNum(atom.GetIdx())\n",
    "    return mol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 51,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Prepare molecules labeling atoms with numbers and generating 2D depictions\n",
    "for m in rdmols:\n",
    "    mol_with_atom_index(m)\n",
    "    AllChem.Compute2DCoords(m)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 52,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'[#6]1-[#6](-[#6]-[#6]-[#6](-[#6]-1)-[#7]-[#16]-[#6]1-,:[#6]-,:[#6]-,:[#6]-,:[#7]-,:[#6]-,:1)-[#6]-[#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1-,:[#7]-,:[#16]-,:[#6]2-,:[#6]-,:1-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:2'"
      ]
     },
     "execution_count": 52,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "smartsString = res.smartsString\n",
    "smartsString"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 65,
   "metadata": {},
   "outputs": [],
   "source": [
    "common_atoms = [m.GetSubstructMatch(Chem.MolFromSmarts(smartsString)) for m in rdmols]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 54,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "<path class=\"bond-17\" d=\"M 430.128,284.724 L 434.15,282.509\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-17\" d=\"M 434.15,282.509 L 438.172,280.293\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-18\" d=\"M 446.214,270.39 L 444.367,260.751\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-18\" d=\"M 444.367,260.751 L 442.521,251.113\" 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 429.017,244.585 L 424.647,244.036\" 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 445.325,241.209 L 455.764,227.432\" 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 410.006,237.508 L 402.643,220.031\" 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 457.431,217.528 L 450.068,200.051\" 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 404.309,210.127 L 414.749,196.351\" 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 431.057,192.975 L 435.427,193.523\" 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 142.303,286.649 L 136.868,280.363\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-27\" d=\"M 136.868,280.363 L 131.434,274.077\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-28\" d=\"M 132.88,264.173 L 138.391,259.409\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-28\" d=\"M 138.391,259.409 L 143.901,254.645\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-29\" d=\"M 121.425,274.077 L 115.197,279.461\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-29\" d=\"M 115.197,279.461 L 108.968,284.846\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-30\" d=\"M 122.871,264.173 L 117.437,257.887\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-30\" d=\"M 117.437,257.887 L 112.002,251.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-31\" d=\"M 109.441,241.697 L 115.75,223.534\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-36\" d=\"M 95.1655,249.054 L 91.095,249.834\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-32\" d=\"M 113.188,213.63 L 102.319,201.058\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-33\" d=\"M 85.4826,198.511 L 81.4121,199.291\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-34\" d=\"M 67.1369,206.648 L 63.9825,215.73\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-34\" d=\"M 63.9825,215.73 L 60.828,224.811\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-35\" d=\"M 63.3892,234.715 L 68.8239,241.001\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-35\" d=\"M 68.8239,241.001 L 74.2586,247.287\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"214.695\" y=\"253.839\"><tspan>C:1</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"end\" x=\"193.774\" y=\"259.429\"><tspan>C:2</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"175.765\" y=\"287.496\"><tspan>C:3</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"195.197\" y=\"309.972\"><tspan>C:4</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"start\" x=\"216.118\" y=\"304.382\"><tspan>C:5</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"263.308\" y=\"270.725\"><tspan>C:6</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"282.739\" y=\"293.201\"><tspan>C:7</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"middle\" x=\"311.92\" y=\"287.611\"><tspan>N:8</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"331.352\" y=\"310.087\"><tspan>C:9</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"start\" x=\"348.968\" y=\"304.496\"><tspan>C:10</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"middle\" x=\"370.282\" y=\"276.43\"><tspan>N:11</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"350.85\" y=\"253.954\"><tspan>C:12</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"end\" x=\"333.234\" y=\"259.544\"><tspan>C:13</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"end\" x=\"411.027\" y=\"270.839\"><tspan>C:14</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"middle\" x=\"421.137\" y=\"291.161\"><tspan>N:15</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"start\" x=\"417.836\" y=\"301.065\"><tspan>H</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#CCCC00\" text-anchor=\"start\" x=\"435.925\" y=\"276.827\"><tspan>S:16</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"start\" x=\"430.007\" y=\"247.646\"><tspan>C:17</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"end\" x=\"423.657\" y=\"243.946\"><tspan>C:18</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"start\" x=\"447.952\" y=\"223.966\"><tspan>C:19</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"end\" x=\"412.122\" y=\"216.565\"><tspan>C:20</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"end\" x=\"430.066\" y=\"192.884\"><tspan>C:21</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"start\" x=\"436.417\" y=\"196.585\"><tspan>C:22</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"middle\" x=\"146.584\" y=\"293.086\"><tspan>N:23</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"start\" x=\"143.283\" y=\"302.99\"><tspan>H</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#CCCC00\" text-anchor=\"middle\" x=\"127.152\" y=\"270.61\"><tspan>S:24</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"start\" x=\"137.731\" y=\"251.178\"><tspan>O:25H</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"end\" x=\"116.574\" y=\"290.042\"><tspan>HO:26</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"107.721\" y=\"248.134\"><tspan>C:27</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"start\" x=\"105.905\" y=\"220.068\"><tspan>C:28</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"98.0378\" y=\"197.591\"><tspan>C:29</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"end\" x=\"80.4217\" y=\"203.182\"><tspan>C:30</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"end\" x=\"70.6728\" y=\"231.248\"><tspan>HN:31</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"78.5398\" y=\"253.724\"><tspan>C:32</tspan></text>\n",
       "<path d=\"M 734.127,274.83 L 724.378,302.896\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 734.127,274.83 L 763.308,269.239\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 734.127,274.83 L 714.695,252.353\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 724.378,302.896 L 695.197,308.487\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 695.197,308.487 L 675.765,286.01\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 675.765,286.01 L 646.584,291.601\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 675.765,286.01 L 685.514,257.944\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 685.514,257.944 L 714.695,252.353\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 763.308,269.239 L 782.739,291.715\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 782.739,291.715 L 811.92,286.125\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 811.92,286.125 L 821.669,258.058\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 811.92,286.125 L 831.352,308.601\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 821.669,258.058 L 850.85,252.468\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 850.85,252.468 L 870.282,274.944\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 870.282,274.944 L 899.463,269.354\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 870.282,274.944 L 860.533,303.011\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 860.533,303.011 L 831.352,308.601\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 899.463,269.354 L 921.137,289.676\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 899.463,269.354 L 912.092,242.46\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 921.137,289.676 L 947.163,275.341\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 947.163,275.341 L 941.572,246.161\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 941.572,246.161 L 912.092,242.46\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 941.572,246.161 L 959.517,222.48\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 912.092,242.46 L 900.557,215.079\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 959.517,222.48 L 947.982,195.1\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 900.557,215.079 L 918.502,191.399\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 918.502,191.399 L 947.982,195.1\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 646.584,291.601 L 627.152,269.125\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 627.152,269.125 L 607.721,246.649\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 607.721,246.649 L 578.54,252.239\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 607.721,246.649 L 617.47,218.582\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 617.47,218.582 L 598.038,196.106\" style=\"fill:none;fill-rule:evenodd;stroke:#FF7F7F;stroke-width:6px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path class=\"bond-28\" d=\"M 609.441,241.697 L 615.75,223.534\" 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 604.774,237.022 L 609.19,224.309\" 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 613.188,213.63 L 602.319,201.058\" 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 585.483,198.511 L 581.412,199.291\" 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 585.99,204.464 L 583.141,205.01\" 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 567.137,206.648 L 563.982,215.73\" 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 563.982,215.73 L 560.828,224.811\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-15\" d=\"M 563.389,234.715 L 568.824,241.001\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-15\" d=\"M 568.824,241.001 L 574.259,247.287\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-15\" d=\"M 569.515,232.714 L 573.319,237.114\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-15\" d=\"M 573.319,237.114 L 577.123,241.515\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"start\" x=\"716.118\" y=\"304.382\"><tspan>C:1</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"695.197\" y=\"309.972\"><tspan>C:2</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"675.765\" y=\"287.496\"><tspan>C:3</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"end\" x=\"693.774\" y=\"259.429\"><tspan>C:4</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"714.695\" y=\"253.839\"><tspan>C:5</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"763.308\" y=\"270.725\"><tspan>C:6</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"782.739\" y=\"293.201\"><tspan>C:7</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"middle\" x=\"811.92\" y=\"287.611\"><tspan>N:8</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"end\" x=\"829.929\" y=\"259.544\"><tspan>C:9</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"850.85\" y=\"253.954\"><tspan>C:10</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"middle\" x=\"870.282\" y=\"276.43\"><tspan>N:11</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"start\" x=\"848.968\" y=\"304.496\"><tspan>C:12</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"831.352\" y=\"310.087\"><tspan>C:13</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"end\" x=\"911.027\" y=\"270.839\"><tspan>C:14</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"middle\" x=\"921.137\" y=\"291.161\"><tspan>N:15</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#CCCC00\" text-anchor=\"start\" x=\"935.925\" y=\"276.827\"><tspan>S:16</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"start\" x=\"930.007\" y=\"247.646\"><tspan>C:17</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"end\" x=\"923.657\" y=\"243.946\"><tspan>C:18</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"start\" x=\"947.952\" y=\"223.966\"><tspan>C:19</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"end\" x=\"912.122\" y=\"216.565\"><tspan>C:20</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"end\" x=\"930.066\" y=\"192.884\"><tspan>C:21</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"start\" x=\"936.417\" y=\"196.585\"><tspan>C:22</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"middle\" x=\"646.584\" y=\"293.086\"><tspan>N:23</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"start\" x=\"643.283\" y=\"302.99\"><tspan>H</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#CCCC00\" text-anchor=\"middle\" x=\"627.152\" y=\"270.61\"><tspan>S:24</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"start\" x=\"637.731\" y=\"251.178\"><tspan>O:25</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#FF0000\" text-anchor=\"end\" x=\"616.574\" y=\"290.042\"><tspan>O:26</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"607.721\" y=\"248.134\"><tspan>C:27</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"start\" x=\"605.905\" y=\"220.068\"><tspan>C:28</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"598.038\" y=\"197.591\"><tspan>C:29</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"end\" x=\"580.422\" y=\"203.182\"><tspan>C:30</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#0000FF\" text-anchor=\"end\" x=\"570.673\" y=\"231.248\"><tspan>N:31</tspan></text>\n",
       "<text dominant-baseline=\"central\" style=\"font-size:9px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;fill:#000000\" text-anchor=\"middle\" x=\"578.54\" y=\"253.724\"><tspan>C:32</tspan></text>\n",
       "</svg>"
      ],
      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "execution_count": 54,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# core = Chem.MolFromSmiles( 'c1ncc2nc[nH]c2n1' )\n",
    "DrawingOptions.includeAtomNumbers=True\n",
    "img = Draw.MolsToGridImage(rdmols, \n",
    "                           molsPerRow=4, \n",
    "                           useSVG=True,subImgSize=(500, 500), \n",
    "#                            legends=[m.title for m in mols],\n",
    "                           highlightAtomLists = common_atoms,\n",
    "                           maxMols=110,\n",
    "                          )\n",
    "img"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [],
   "source": [
    "molAtoms = [int(a)-1 for a in [15,16,17,19,21,24,23,22,20]]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [],
   "source": [
    "refAtoms = [int(a)-1 for a in [16,17,18,20,23,22,21,19,15]]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 55,
   "metadata": {},
   "outputs": [],
   "source": [
    "patt = Chem.MolFromSmarts(smartsString)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 66,
   "metadata": {},
   "outputs": [],
   "source": [
    "# alinhamento = AlignMol(rdmol,ref,atomMap=list(zip(molAtoms,refAtoms)))\n",
    "alinhamento = AlignMol(rdmol,ref,atomMap=list(zip(rdmol.GetSubstructMatch(patt),ref.GetSubstructMatch(patt))))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 67,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7fc78ae803a0>"
      ]
     },
     "execution_count": 67,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rdmol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 68,
   "metadata": {},
   "outputs": [],
   "source": [
    "Chem.MolToPDBFile(rdmol,os.path.join(directory,\"conferir_coordenadas\",\"alinhada.pdb\"))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 70,
   "metadata": {},
   "outputs": [],
   "source": [
    "mol = pybel.readstring('pdb',Chem.MolToPDBBlock(rdmol))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 71,
   "metadata": {},
   "outputs": [],
   "source": [
    "mol.addh()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 74,
   "metadata": {},
   "outputs": [],
   "source": [
    "mol.write('mol2',os.path.join(directory,\"conferir_coordenadas\",\"alinhada.mol2\"))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [],
   "source": [
    "refMol = rdmols[0]\n",
    "mols_aligned = [pybel.readstring(\"mol\",Chem.MolToMolBlock(refMol))]\n",
    "for i,prbMol in enumerate(rdmols[1:]):\n",
    "    prbAtoms = [int(a)-1 for a in df[1][i+1].split(',')]\n",
    "    alinhamento = AlignMol(prbMol,refMol,atomMap=list(zip(prbAtoms,refAtoms)))\n",
    "    mols_aligned.append(pybel.readstring(\"mol\",Chem.MolToMolBlock(prbMol)))\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [],
   "source": [
    "for i,(m1,m2) in enumerate(zip(mols_aligned,mols)):\n",
    "    for (a1,a2) in zip(m1,m2):\n",
    "        print(a1,a2)\n",
    "        a1.partialcharge = a2.partialcharge\n",
    "    m1.write(\"mol2\",files[i][:-4]+\"_aligned.mol2\",True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "obConversion = ob.OBConversion()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "obConversion.SetInAndOutFormats(\"g09\",\"mol2\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "obmols = []\n",
    "for i in range(len(files)):\n",
    "    obmol = ob.OBMol()\n",
    "    obConversion.ReadFile(obmol, os.path.join(directory,df.iloc[i,0]+\".log\"))\n",
    "    obmols.append(obmol)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "os.path.basename(obmols[0].GetTitle())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "for at in ob.OBMolAtomIter(obmols[0]):\n",
    "    print(at.GetPartialCharge())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "for m1,m2 in zip(mols_aligned,obmols):\n",
    "    for (a1,a2) in zip(ob.OBMolAtomIter(m1.OBMol),ob.OBMolAtomIter(m2)):\n",
    "#         a1.partialcharge = a2.partialcharge\n",
    "        a1.SetPartialCharge(a2.GetPartialCharge())\n",
    "    m1.write(\"mol2\",m1.title[:-4]+\"_aligned.mol2\",True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "obmols[0].GetTitle()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "m1.title"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "lqtaqsar",
   "language": "python",
   "name": "lqtaqsar"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.7.7"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 4
}