07LREnumFrag.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd\n",
    "import numpy as np\n",
    "import matplotlib.pyplot as plt\n",
    "\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem import Descriptors"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "frag_enum_data=pd.read_pickle(\"ProcessedData/frag_enum_data.pkl\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "iupac_name: 1,1,1-trifluoroethane\n",
      "molecular_formula: C2H3F3\n",
      "weight: 84.03999999999999\n",
      "SMILES: [H]C([H])([H])C(F)(F)F\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7f7a39532df0>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[ 2. 12. 13. 14. 15. 16. 19. 20. 24. 25. 26. 27. 31. 32. 33. 34. 43. 44.\n",
      " 45. 46. 50. 51. 52. 62. 63. 64. 65. 66. 69. 70. 81. 82. 83. 84. 85.]\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 648x432 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "i=3\n",
    "# 1つのデータについてみてみる。\n",
    "a_ms_data=frag_enum_data.iloc[i,:]\n",
    "print(\"iupac_name:\",a_ms_data[\"iupac_name\"])\n",
    "print(\"molecular_formula:\",a_ms_data[\"molecular_formula\"])\n",
    "mol=Chem.MolFromSmiles(a_ms_data[\"canonical_smiles\"])\n",
    "mol=Chem.AddHs(mol)\n",
    "print(\"weight:\",Descriptors.MolWt(mol))\n",
    "smiles=Chem.MolToSmiles(mol)\n",
    "print(\"SMILES:\",smiles)\n",
    "\n",
    "display(mol)\n",
    "\n",
    "\n",
    "plt.figure(figsize=(9,6))\n",
    "m_z=a_ms_data[\"x\"]\n",
    "intens=a_ms_data[\"y\"]\n",
    "spectrum_num=len(m_z)\n",
    "# 真のデータを図示\n",
    "for j in range(spectrum_num):\n",
    "    plt.plot([m_z[j],m_z[j]],[0,intens[j]],color='C0',alpha=0.7, lw=3)\n",
    "    plt.text(m_z[j], intens[j], m_z[j], ha='center', va='bottom',size=10)\n",
    "print(m_z)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0                    CCF\n",
       "1        C(C(F)(F)F)(F)F\n",
       "2           C(C(F)F)(F)F\n",
       "3              CC(F)(F)F\n",
       "4              C(C(F)F)F\n",
       "5                     CF\n",
       "6                 C(CF)F\n",
       "7                      C\n",
       "8                     CC\n",
       "9                  C(F)F\n",
       "10                CC(F)F\n",
       "11              C(F)(F)F\n",
       "12           C(F)(F)(F)F\n",
       "13    C(C(F)(F)F)(F)(F)F\n",
       "14          C(C(F)(F)F)F\n",
       "Name: canonical_smiles, dtype: object"
      ]
     },
     "execution_count": 33,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "frag_enum_data[\"canonical_smiles\"]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:39:53] WARNING: not removing hydrogen atom without neighbors\n"
     ]
    }
   ],
   "source": [
    "frag_data=[]\n",
    "for i in range(len(frag_enum_data)):\n",
    "    a_ms_data=frag_enum_data.iloc[i,:]\n",
    "    mol=Chem.MolFromSmiles(a_ms_data[\"canonical_smiles\"])\n",
    "    mol=Chem.AddHs(mol)\n",
    "    smiles=Chem.MolToSmiles(mol)\n",
    "    \n",
    "    enumurated_smiles_list=a_ms_data[\"enumurated_smiles_list\"]\n",
    "    num_prod=len(enumurated_smiles_list)\n",
    "    # 分子から考えられるフラグメントの集まり(Products)のリスト\n",
    "    for j in range(num_prod):\n",
    "        if len(enumurated_smiles_list[j])!=2:\n",
    "            continue\n",
    "        # フラグメントのリストの集まり(Products)から\n",
    "        # SMILESのリストとMolのリストをとり出す\n",
    "        smiles_list=enumurated_smiles_list[j]\n",
    "        mol_list=[]\n",
    "        for smi in smiles_list:\n",
    "            frag_mol=Chem.MolFromSmiles(smi)\n",
    "            frag_mol=Chem.AddHs(frag_mol)\n",
    "            mol_list.append(frag_mol)\n",
    "        # フラグメントの数\n",
    "        frag_num=len(smiles_list)\n",
    "\n",
    "        # 重複がないようにset化してSMILESを取り出す。\n",
    "        for smi in set(smiles_list):\n",
    "            # 当該SMILESのindex\n",
    "            frag_idx=smiles_list.index(smi)\n",
    "            # これが候補fragmentとなる\n",
    "            candidate_frag=mol_list[frag_idx]\n",
    "            frag_counter=0\n",
    "            # fragmentの質量(MSのm/zとなる)\n",
    "            weight=Descriptors.MolWt(candidate_frag)\n",
    "            weight=int(np.round(weight,0))\n",
    "            data_dict={\n",
    "                \"source_mol_no\":i,\n",
    "                \"source\":mol,\n",
    "                \"source_smiles\":smiles,\n",
    "                \"candidate_frag\":candidate_frag,\n",
    "                \"candidate_frag_smiles\":smiles_list[frag_idx],\n",
    "                \"weight\":weight,\n",
    "                \"intensity\":a_ms_data[weight]}\n",
    "            # 候補fragment以外を辞書に格納\n",
    "            for k in range(frag_idx):\n",
    "                data_dict[\"other_frag_{:0=2}\".format(frag_counter)]=mol_list[k]\n",
    "                data_dict[\"other_frag_{:0=2}_smiles\".format(frag_counter)]=smiles_list[k]\n",
    "                frag_counter+=1\n",
    "            for k in range(frag_idx+1,frag_num):\n",
    "                data_dict[\"other_frag_{:0=2}\".format(frag_counter)]=mol_list[k]\n",
    "                data_dict[\"other_frag_{:0=2}_smiles\".format(frag_counter)]=smiles_list[k]\n",
    "                frag_counter+=1\n",
    "            frag_data.append(data_dict)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 36,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>source_mol_no</th>\n",
       "      <th>source</th>\n",
       "      <th>source_smiles</th>\n",
       "      <th>candidate_frag</th>\n",
       "      <th>candidate_frag_smiles</th>\n",
       "      <th>weight</th>\n",
       "      <th>intensity</th>\n",
       "      <th>other_frag_00</th>\n",
       "      <th>other_frag_00_smiles</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90&gt;</td>\n",
       "      <td>[H]C([H])([H])C([H])([H])F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad440&gt;</td>\n",
       "      <td>[H][H]</td>\n",
       "      <td>2</td>\n",
       "      <td>0.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad1c0&gt;</td>\n",
       "      <td>[H]C([H])=C([H])F</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90&gt;</td>\n",
       "      <td>[H]C([H])([H])C([H])([H])F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad1c0&gt;</td>\n",
       "      <td>[H]C([H])=C([H])F</td>\n",
       "      <td>46</td>\n",
       "      <td>1021.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad440&gt;</td>\n",
       "      <td>[H][H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90&gt;</td>\n",
       "      <td>[H]C([H])([H])C([H])([H])F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0adcb0&gt;</td>\n",
       "      <td>[H]F</td>\n",
       "      <td>20</td>\n",
       "      <td>0.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad670&gt;</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90&gt;</td>\n",
       "      <td>[H]C([H])([H])C([H])([H])F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad670&gt;</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "      <td>28</td>\n",
       "      <td>681.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0adcb0&gt;</td>\n",
       "      <td>[H]F</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90&gt;</td>\n",
       "      <td>[H]C([H])([H])C([H])([H])F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0b5030&gt;</td>\n",
       "      <td>[H]</td>\n",
       "      <td>1</td>\n",
       "      <td>0.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0b5120&gt;</td>\n",
       "      <td>[H][C]([H])C([H])([H])F</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>323</th>\n",
       "      <td>14</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80&gt;</td>\n",
       "      <td>[H]C([H])(F)C(F)(F)F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fead0&gt;</td>\n",
       "      <td>[H][C]([H])F</td>\n",
       "      <td>33</td>\n",
       "      <td>9999.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fea80&gt;</td>\n",
       "      <td>F[C](F)F</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>324</th>\n",
       "      <td>14</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80&gt;</td>\n",
       "      <td>[H]C([H])(F)C(F)(F)F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fea80&gt;</td>\n",
       "      <td>F[C](F)F</td>\n",
       "      <td>69</td>\n",
       "      <td>9048.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fead0&gt;</td>\n",
       "      <td>[H][C]([H])F</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>325</th>\n",
       "      <td>14</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80&gt;</td>\n",
       "      <td>[H]C([H])(F)C(F)(F)F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6febc0&gt;</td>\n",
       "      <td>F[C]F</td>\n",
       "      <td>50</td>\n",
       "      <td>400.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fec10&gt;</td>\n",
       "      <td>[H]C([H])(F)F</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>326</th>\n",
       "      <td>14</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80&gt;</td>\n",
       "      <td>[H]C([H])(F)C(F)(F)F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fec10&gt;</td>\n",
       "      <td>[H]C([H])(F)F</td>\n",
       "      <td>52</td>\n",
       "      <td>30.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6febc0&gt;</td>\n",
       "      <td>F[C]F</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>327</th>\n",
       "      <td>14</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80&gt;</td>\n",
       "      <td>[H]C([H])(F)C(F)(F)F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fed00&gt;</td>\n",
       "      <td>[H][C](F)F</td>\n",
       "      <td>51</td>\n",
       "      <td>2522.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fed50&gt;</td>\n",
       "      <td>[H][C](F)F</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>328 rows × 9 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     source_mol_no                                            source  \\\n",
       "0                0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90>   \n",
       "1                0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90>   \n",
       "2                0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90>   \n",
       "3                0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90>   \n",
       "4                0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90>   \n",
       "..             ...                                               ...   \n",
       "323             14  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80>   \n",
       "324             14  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80>   \n",
       "325             14  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80>   \n",
       "326             14  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80>   \n",
       "327             14  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80>   \n",
       "\n",
       "                  source_smiles  \\\n",
       "0    [H]C([H])([H])C([H])([H])F   \n",
       "1    [H]C([H])([H])C([H])([H])F   \n",
       "2    [H]C([H])([H])C([H])([H])F   \n",
       "3    [H]C([H])([H])C([H])([H])F   \n",
       "4    [H]C([H])([H])C([H])([H])F   \n",
       "..                          ...   \n",
       "323        [H]C([H])(F)C(F)(F)F   \n",
       "324        [H]C([H])(F)C(F)(F)F   \n",
       "325        [H]C([H])(F)C(F)(F)F   \n",
       "326        [H]C([H])(F)C(F)(F)F   \n",
       "327        [H]C([H])(F)C(F)(F)F   \n",
       "\n",
       "                                       candidate_frag candidate_frag_smiles  \\\n",
       "0    <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad440>                [H][H]   \n",
       "1    <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad1c0>     [H]C([H])=C([H])F   \n",
       "2    <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0adcb0>                  [H]F   \n",
       "3    <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad670>   [H]C([H])=C([H])[H]   \n",
       "4    <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0b5030>                   [H]   \n",
       "..                                                ...                   ...   \n",
       "323  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fead0>          [H][C]([H])F   \n",
       "324  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fea80>              F[C](F)F   \n",
       "325  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6febc0>                 F[C]F   \n",
       "326  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fec10>         [H]C([H])(F)F   \n",
       "327  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fed00>            [H][C](F)F   \n",
       "\n",
       "     weight  intensity                                     other_frag_00  \\\n",
       "0         2        0.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad1c0>   \n",
       "1        46     1021.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad440>   \n",
       "2        20        0.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad670>   \n",
       "3        28      681.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0adcb0>   \n",
       "4         1        0.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0b5120>   \n",
       "..      ...        ...                                               ...   \n",
       "323      33     9999.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fea80>   \n",
       "324      69     9048.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fead0>   \n",
       "325      50      400.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fec10>   \n",
       "326      52       30.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6febc0>   \n",
       "327      51     2522.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fed50>   \n",
       "\n",
       "        other_frag_00_smiles  \n",
       "0          [H]C([H])=C([H])F  \n",
       "1                     [H][H]  \n",
       "2        [H]C([H])=C([H])[H]  \n",
       "3                       [H]F  \n",
       "4    [H][C]([H])C([H])([H])F  \n",
       "..                       ...  \n",
       "323                 F[C](F)F  \n",
       "324             [H][C]([H])F  \n",
       "325            [H]C([H])(F)F  \n",
       "326                    F[C]F  \n",
       "327               [H][C](F)F  \n",
       "\n",
       "[328 rows x 9 columns]"
      ]
     },
     "execution_count": 36,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "frag_df=pd.DataFrame(frag_data)\n",
    "frag_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [],
   "source": [
    "desc_list = Descriptors.descList"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 39,
   "metadata": {},
   "outputs": [],
   "source": [
    "# ソースmolのデータについて記述子を計算\n",
    "desc_data=[]\n",
    "invalid_desc_set=set()\n",
    "for index,row in frag_df.iterrows():\n",
    "    c_mol=row[\"source\"]\n",
    "    desc_dict={}\n",
    "    for desc,func in desc_list:\n",
    "        try:\n",
    "            desc_dict[desc]=func(c_mol)\n",
    "        except:\n",
    "            # エラーが発生したものについてはpd.NAを代入\n",
    "            invalid_desc_set.add(desc)\n",
    "            desc_dict[desc]=pd.NA\n",
    "    desc_data.append(desc_dict)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "metadata": {},
   "outputs": [],
   "source": [
    "source_desc_df=pd.DataFrame(desc_data)\n",
    "# 欠損値のある列を削除する\n",
    "source_desc_df=source_desc_df.dropna(how=\"any\",axis=1)\n",
    "\n",
    "# 有効な値が入っている記述子のみ抽出する\n",
    "eff_desc_list=[]\n",
    "source_rename_dict={}\n",
    "for desc in source_desc_df:\n",
    "    if source_desc_df[desc].std() >0:\n",
    "        eff_desc_list.append(desc)\n",
    "        source_rename_dict[desc]=\"source_\"+desc\n",
    "        \n",
    "source_desc_df=source_desc_df[eff_desc_list]     \n",
    "source_desc_df=source_desc_df.rename(columns=source_rename_dict)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 44,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:36] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:37] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:37] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:37] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:37] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:37] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:41:37] WARNING: not removing hydrogen atom without neighbors\n"
     ]
    }
   ],
   "source": [
    "# 候補フラグメントのデータについて記述子を計算\n",
    "desc_data=[]\n",
    "invalid_desc_set=set()\n",
    "for index,row in frag_df.iterrows():\n",
    "    c_mol=row[\"candidate_frag\"]\n",
    "    desc_dict={}\n",
    "    for desc,func in desc_list:\n",
    "        try:\n",
    "            desc_dict[desc]=func(c_mol)\n",
    "        except:\n",
    "            # エラーが発生したものについてはpd.NAを代入\n",
    "            invalid_desc_set.add(desc)\n",
    "            desc_dict[desc]=pd.NA\n",
    "    desc_data.append(desc_dict)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 45,
   "metadata": {},
   "outputs": [],
   "source": [
    "cand_desc_df=pd.DataFrame(desc_data)\n",
    "# 欠損値のある列を削除する\n",
    "cand_desc_df=cand_desc_df.dropna(how=\"any\",axis=1)\n",
    "\n",
    "# 有効な値が入っている記述子のみ抽出する\n",
    "eff_desc_list=[]\n",
    "cand_rename_dict={}\n",
    "for desc in cand_desc_df:\n",
    "    if cand_desc_df[desc].std() >0:\n",
    "        eff_desc_list.append(desc)\n",
    "        cand_rename_dict[desc]=\"cand_frag_\"+desc\n",
    "        \n",
    "cand_desc_df=cand_desc_df[eff_desc_list]     \n",
    "cand_desc_df=cand_desc_df.rename(columns=cand_rename_dict)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 46,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "RDKit WARNING: [11:42:30] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:30] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:30] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [11:42:31] WARNING: not removing hydrogen atom without neighbors\n"
     ]
    }
   ],
   "source": [
    "# もう片方のフラグメントのデータについて記述子を計算\n",
    "desc_data=[]\n",
    "invalid_desc_set=set()\n",
    "for index,row in frag_df.iterrows():\n",
    "    o_mol=row[\"other_frag_00\"]\n",
    "    desc_dict={}\n",
    "    for desc,func in desc_list:\n",
    "        try:\n",
    "            desc_dict[desc]=func(o_mol)\n",
    "        except:\n",
    "            invalid_desc_set.add(desc)\n",
    "            desc_dict[desc]=pd.NA\n",
    "    desc_data.append(desc_dict)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 47,
   "metadata": {},
   "outputs": [],
   "source": [
    "other_desc_df=pd.DataFrame(desc_data)\n",
    "other_desc_df=other_desc_df.dropna(how=\"any\",axis=1)\n",
    "\n",
    "eff_desc_list=[]\n",
    "other_rename_dict={}\n",
    "for desc in other_desc_df:\n",
    "    if other_desc_df[desc].std() >0:\n",
    "        eff_desc_list.append(desc)\n",
    "        other_rename_dict[desc]=\"other_frag_\"+desc\n",
    "        \n",
    "other_desc_df=other_desc_df[eff_desc_list]        \n",
    "other_desc_df=other_desc_df.rename(columns=other_rename_dict)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 54,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "\n",
       "    .dataframe tbody tr th {\n",
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       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>source_mol_no</th>\n",
       "      <th>source</th>\n",
       "      <th>source_smiles</th>\n",
       "      <th>candidate_frag</th>\n",
       "      <th>candidate_frag_smiles</th>\n",
       "      <th>weight</th>\n",
       "      <th>intensity</th>\n",
       "      <th>other_frag_00</th>\n",
       "      <th>other_frag_00_smiles</th>\n",
       "      <th>source_MaxEStateIndex</th>\n",
       "      <th>...</th>\n",
       "      <th>other_frag_VSA_EState8</th>\n",
       "      <th>other_frag_VSA_EState9</th>\n",
       "      <th>other_frag_FractionCSP3</th>\n",
       "      <th>other_frag_HeavyAtomCount</th>\n",
       "      <th>other_frag_NumHeteroatoms</th>\n",
       "      <th>other_frag_NumRotatableBonds</th>\n",
       "      <th>other_frag_MolLogP</th>\n",
       "      <th>other_frag_MolMR</th>\n",
       "      <th>other_frag_fr_alkyl_halide</th>\n",
       "      <th>other_frag_fr_halogen</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
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       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad440&gt;</td>\n",
       "      <td>[H][H]</td>\n",
       "      <td>2</td>\n",
       "      <td>0.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad1c0&gt;</td>\n",
       "      <td>[H]C([H])=C([H])F</td>\n",
       "      <td>11.666667</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.074074</td>\n",
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       "      <td>1.09940</td>\n",
       "      <td>11.305</td>\n",
       "      <td>0</td>\n",
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       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90&gt;</td>\n",
       "      <td>[H]C([H])([H])C([H])([H])F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad1c0&gt;</td>\n",
       "      <td>[H]C([H])=C([H])F</td>\n",
       "      <td>46</td>\n",
       "      <td>1021.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad440&gt;</td>\n",
       "      <td>[H][H]</td>\n",
       "      <td>11.666667</td>\n",
       "      <td>...</td>\n",
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       "      <td>0</td>\n",
       "      <td>0.24600</td>\n",
       "      <td>2.114</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90&gt;</td>\n",
       "      <td>[H]C([H])([H])C([H])([H])F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0adcb0&gt;</td>\n",
       "      <td>[H]F</td>\n",
       "      <td>20</td>\n",
       "      <td>0.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad670&gt;</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "      <td>11.666667</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.481481</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2</td>\n",
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       "      <td>0</td>\n",
       "      <td>0.80220</td>\n",
       "      <td>11.254</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90&gt;</td>\n",
       "      <td>[H]C([H])([H])C([H])([H])F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad670&gt;</td>\n",
       "      <td>[H]C([H])=C([H])[H]</td>\n",
       "      <td>28</td>\n",
       "      <td>681.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0adcb0&gt;</td>\n",
       "      <td>[H]F</td>\n",
       "      <td>11.666667</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0.15250</td>\n",
       "      <td>2.503</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90&gt;</td>\n",
       "      <td>[H]C([H])([H])C([H])([H])F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0b5030&gt;</td>\n",
       "      <td>[H]</td>\n",
       "      <td>1</td>\n",
       "      <td>0.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d0b5120&gt;</td>\n",
       "      <td>[H][C]([H])C([H])([H])F</td>\n",
       "      <td>11.666667</td>\n",
       "      <td>...</td>\n",
       "      <td>-4.590278</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.5</td>\n",
       "      <td>3</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0.78999</td>\n",
       "      <td>11.332</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
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       "      <td>...</td>\n",
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       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>323</th>\n",
       "      <td>14</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80&gt;</td>\n",
       "      <td>[H]C([H])(F)C(F)(F)F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fead0&gt;</td>\n",
       "      <td>[H][C]([H])F</td>\n",
       "      <td>33</td>\n",
       "      <td>9999.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fea80&gt;</td>\n",
       "      <td>F[C](F)F</td>\n",
       "      <td>11.104167</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.083333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
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       "      <td>1.34189</td>\n",
       "      <td>6.567</td>\n",
       "      <td>0</td>\n",
       "      <td>3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>324</th>\n",
       "      <td>14</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80&gt;</td>\n",
       "      <td>[H]C([H])(F)C(F)(F)F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fea80&gt;</td>\n",
       "      <td>F[C](F)F</td>\n",
       "      <td>69</td>\n",
       "      <td>9048.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fead0&gt;</td>\n",
       "      <td>[H][C]([H])F</td>\n",
       "      <td>11.104167</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>-1.583333</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0.74749</td>\n",
       "      <td>6.465</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>325</th>\n",
       "      <td>14</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80&gt;</td>\n",
       "      <td>[H]C([H])(F)C(F)(F)F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6febc0&gt;</td>\n",
       "      <td>F[C]F</td>\n",
       "      <td>50</td>\n",
       "      <td>400.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fec10&gt;</td>\n",
       "      <td>[H]C([H])(F)F</td>\n",
       "      <td>11.104167</td>\n",
       "      <td>...</td>\n",
       "      <td>-4.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>1.0</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0.88290</td>\n",
       "      <td>7.083</td>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>326</th>\n",
       "      <td>14</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80&gt;</td>\n",
       "      <td>[H]C([H])(F)C(F)(F)F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fec10&gt;</td>\n",
       "      <td>[H]C([H])(F)F</td>\n",
       "      <td>52</td>\n",
       "      <td>30.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6febc0&gt;</td>\n",
       "      <td>F[C]F</td>\n",
       "      <td>11.104167</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.250000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>0.92169</td>\n",
       "      <td>5.459</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>327</th>\n",
       "      <td>14</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80&gt;</td>\n",
       "      <td>[H]C([H])(F)C(F)(F)F</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fed00&gt;</td>\n",
       "      <td>[H][C](F)F</td>\n",
       "      <td>51</td>\n",
       "      <td>2522.0</td>\n",
       "      <td>&lt;rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fed50&gt;</td>\n",
       "      <td>[H][C](F)F</td>\n",
       "      <td>11.104167</td>\n",
       "      <td>...</td>\n",
       "      <td>-2.333333</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>1.04469</td>\n",
       "      <td>6.516</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>328 rows × 250 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     source_mol_no                                            source  \\\n",
       "0                0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90>   \n",
       "1                0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90>   \n",
       "2                0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90>   \n",
       "3                0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90>   \n",
       "4                0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2cf5ce90>   \n",
       "..             ...                                               ...   \n",
       "323             14  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80>   \n",
       "324             14  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80>   \n",
       "325             14  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80>   \n",
       "326             14  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80>   \n",
       "327             14  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fbf80>   \n",
       "\n",
       "                  source_smiles  \\\n",
       "0    [H]C([H])([H])C([H])([H])F   \n",
       "1    [H]C([H])([H])C([H])([H])F   \n",
       "2    [H]C([H])([H])C([H])([H])F   \n",
       "3    [H]C([H])([H])C([H])([H])F   \n",
       "4    [H]C([H])([H])C([H])([H])F   \n",
       "..                          ...   \n",
       "323        [H]C([H])(F)C(F)(F)F   \n",
       "324        [H]C([H])(F)C(F)(F)F   \n",
       "325        [H]C([H])(F)C(F)(F)F   \n",
       "326        [H]C([H])(F)C(F)(F)F   \n",
       "327        [H]C([H])(F)C(F)(F)F   \n",
       "\n",
       "                                       candidate_frag candidate_frag_smiles  \\\n",
       "0    <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad440>                [H][H]   \n",
       "1    <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad1c0>     [H]C([H])=C([H])F   \n",
       "2    <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0adcb0>                  [H]F   \n",
       "3    <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad670>   [H]C([H])=C([H])[H]   \n",
       "4    <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0b5030>                   [H]   \n",
       "..                                                ...                   ...   \n",
       "323  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fead0>          [H][C]([H])F   \n",
       "324  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fea80>              F[C](F)F   \n",
       "325  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6febc0>                 F[C]F   \n",
       "326  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fec10>         [H]C([H])(F)F   \n",
       "327  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fed00>            [H][C](F)F   \n",
       "\n",
       "     weight  intensity                                     other_frag_00  \\\n",
       "0         2        0.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad1c0>   \n",
       "1        46     1021.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad440>   \n",
       "2        20        0.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0ad670>   \n",
       "3        28      681.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0adcb0>   \n",
       "4         1        0.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d0b5120>   \n",
       "..      ...        ...                                               ...   \n",
       "323      33     9999.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fea80>   \n",
       "324      69     9048.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fead0>   \n",
       "325      50      400.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fec10>   \n",
       "326      52       30.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6febc0>   \n",
       "327      51     2522.0  <rdkit.Chem.rdchem.Mol object at 0x7f7a2d6fed50>   \n",
       "\n",
       "        other_frag_00_smiles  source_MaxEStateIndex  ...  \\\n",
       "0          [H]C([H])=C([H])F              11.666667  ...   \n",
       "1                     [H][H]              11.666667  ...   \n",
       "2        [H]C([H])=C([H])[H]              11.666667  ...   \n",
       "3                       [H]F              11.666667  ...   \n",
       "4    [H][C]([H])C([H])([H])F              11.666667  ...   \n",
       "..                       ...                    ...  ...   \n",
       "323                 F[C](F)F              11.104167  ...   \n",
       "324             [H][C]([H])F              11.104167  ...   \n",
       "325            [H]C([H])(F)F              11.104167  ...   \n",
       "326                    F[C]F              11.104167  ...   \n",
       "327               [H][C](F)F              11.104167  ...   \n",
       "\n",
       "     other_frag_VSA_EState8  other_frag_VSA_EState9  other_frag_FractionCSP3  \\\n",
       "0                 -1.074074                0.000000                      0.0   \n",
       "1                  0.000000                0.000000                      0.0   \n",
       "2                 -1.481481                0.000000                      0.0   \n",
       "3                  0.000000                0.000000                      0.0   \n",
       "4                 -4.590278                0.000000                      0.5   \n",
       "..                      ...                     ...                      ...   \n",
       "323               -3.083333                0.000000                      0.0   \n",
       "324                0.000000               -1.583333                      0.0   \n",
       "325               -4.000000                0.000000                      1.0   \n",
       "326               -0.250000                0.000000                      0.0   \n",
       "327               -2.333333                0.000000                      0.0   \n",
       "\n",
       "     other_frag_HeavyAtomCount  other_frag_NumHeteroatoms  \\\n",
       "0                            3                          1   \n",
       "1                            0                          0   \n",
       "2                            2                          0   \n",
       "3                            1                          1   \n",
       "4                            3                          1   \n",
       "..                         ...                        ...   \n",
       "323                          4                          3   \n",
       "324                          2                          1   \n",
       "325                          3                          2   \n",
       "326                          3                          2   \n",
       "327                          3                          2   \n",
       "\n",
       "     other_frag_NumRotatableBonds  other_frag_MolLogP  other_frag_MolMR  \\\n",
       "0                               0             1.09940            11.305   \n",
       "1                               0             0.24600             2.114   \n",
       "2                               0             0.80220            11.254   \n",
       "3                               0             0.15250             2.503   \n",
       "4                               1             0.78999            11.332   \n",
       "..                            ...                 ...               ...   \n",
       "323                             0             1.34189             6.567   \n",
       "324                             0             0.74749             6.465   \n",
       "325                             0             0.88290             7.083   \n",
       "326                             0             0.92169             5.459   \n",
       "327                             0             1.04469             6.516   \n",
       "\n",
       "     other_frag_fr_alkyl_halide  other_frag_fr_halogen  \n",
       "0                             0                      1  \n",
       "1                             0                      0  \n",
       "2                             0                      0  \n",
       "3                             0                      1  \n",
       "4                             1                      1  \n",
       "..                          ...                    ...  \n",
       "323                           0                      3  \n",
       "324                           0                      1  \n",
       "325                           2                      2  \n",
       "326                           0                      2  \n",
       "327                           0                      2  \n",
       "\n",
       "[328 rows x 250 columns]"
      ]
     },
     "execution_count": 54,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "whole_data=pd.concat([frag_df,source_desc_df,cand_desc_df,other_desc_df],axis=1)\n",
    "whole_data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 56,
   "metadata": {},
   "outputs": [],
   "source": [
    "X=whole_data[\\\n",
    "    list(source_rename_dict.values())+\\\n",
    "    list(cand_rename_dict.values())+\\\n",
    "    list(other_rename_dict.values())].values\n",
    "Y=whole_data[\"intensity\"].values"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 57,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "LinearRegression()"
      ]
     },
     "execution_count": 57,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from sklearn.linear_model import LinearRegression\n",
    "lr = LinearRegression()\n",
    "lr.fit(X,Y)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 58,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[<matplotlib.lines.Line2D at 0x7f7a28f4bbb0>]"
      ]
     },
     "execution_count": 58,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "est_intensity=np.maximum(lr.predict(X),0)\n",
    "plt.plot(Y,est_intensity,'o')"
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.8.6"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 4
}