solv_attn.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {},
   "outputs": [],
   "source": [
    "import xlrd \n",
    "import pubchempy as pcp\n",
    "import pickle\n",
    "\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "from rdkit import Chem\n",
    "from rdkit.Chem import AllChem\n",
    "from rdkit.Chem import Draw\n",
    "from rdkit.Chem import PandasTools\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "import matplotlib.pyplot as plt\n",
    "import seaborn as sns\n",
    "\n",
    "from mol2vec.features import mol2alt_sentence, MolSentence, DfVec, sentences2vec, mol2sentence\n",
    "from mol2vec.helpers import depict_identifier, plot_2D_vectors, IdentifierTable, mol_to_svg"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "metadata": {},
   "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>No.</th>\n",
       "      <th>FileHandle</th>\n",
       "      <th>SoluteName</th>\n",
       "      <th>Formula</th>\n",
       "      <th>Subset</th>\n",
       "      <th>Charge</th>\n",
       "      <th>Level1</th>\n",
       "      <th>Level2</th>\n",
       "      <th>Level3</th>\n",
       "      <th>Solvent</th>\n",
       "      <th>...</th>\n",
       "      <th>HP</th>\n",
       "      <th>OP</th>\n",
       "      <th>S</th>\n",
       "      <th>HS</th>\n",
       "      <th>OS</th>\n",
       "      <th>SP</th>\n",
       "      <th>SS</th>\n",
       "      <th>TotalArea</th>\n",
       "      <th>SoluteSMILES</th>\n",
       "      <th>SolventSMILES</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1758</th>\n",
       "      <td>1759</td>\n",
       "      <td>0438pho</td>\n",
       "      <td>diethyl2,4-dichlorophenylthiophosphate</td>\n",
       "      <td>H13C10O3P1S1CL2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>11</td>\n",
       "      <td>4</td>\n",
       "      <td>0</td>\n",
       "      <td>octanol</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>16.033</td>\n",
       "      <td>34.582</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>24.737</td>\n",
       "      <td>0.0</td>\n",
       "      <td>331.933</td>\n",
       "      <td>C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl</td>\n",
       "      <td>CCCCCCCCO</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>788</th>\n",
       "      <td>789</td>\n",
       "      <td>0071proa</td>\n",
       "      <td>propanal</td>\n",
       "      <td>H6C3O1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>4</td>\n",
       "      <td>1</td>\n",
       "      <td>diethylether</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>124.289</td>\n",
       "      <td>CCC=O</td>\n",
       "      <td>CCOCC</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1726</th>\n",
       "      <td>1727</td>\n",
       "      <td>0210dic</td>\n",
       "      <td>1,1-dichloro-2,2-difluoroethylmethylether</td>\n",
       "      <td>H4C3O1F2CL2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>9</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>octanol</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>178.993</td>\n",
       "      <td>CC1=CC(=O)CC(C1)(C)C</td>\n",
       "      <td>CCCCCCCCO</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1939</th>\n",
       "      <td>1940</td>\n",
       "      <td>0110but</td>\n",
       "      <td>butylamine</td>\n",
       "      <td>H11C4N1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>3</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>secbutanol</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>164.243</td>\n",
       "      <td>CCCCN</td>\n",
       "      <td>CCC(C)O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1467</th>\n",
       "      <td>1468</td>\n",
       "      <td>0008noc</td>\n",
       "      <td>n-octane</td>\n",
       "      <td>H18C8</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>methylformamide</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>243.846</td>\n",
       "      <td>CCCCCCCC</td>\n",
       "      <td>CNC=O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2110</th>\n",
       "      <td>2111</td>\n",
       "      <td>0021eth</td>\n",
       "      <td>ethene</td>\n",
       "      <td>H4C2</td>\n",
       "      <td>[a]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>4</td>\n",
       "      <td>water</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>87.417</td>\n",
       "      <td>C=C</td>\n",
       "      <td>O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>739</th>\n",
       "      <td>740</td>\n",
       "      <td>0087pro</td>\n",
       "      <td>propanoicacid</td>\n",
       "      <td>H6C3O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>5</td>\n",
       "      <td>0</td>\n",
       "      <td>dichloroethane</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>135.630</td>\n",
       "      <td>CCC(=O)O</td>\n",
       "      <td>CC(Cl)Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1196</th>\n",
       "      <td>1197</td>\n",
       "      <td>0172Edi</td>\n",
       "      <td>E-1,2-dichloroethene</td>\n",
       "      <td>H2C2CL2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>6</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>hexadecane</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>126.855</td>\n",
       "      <td>C(=CCl)Cl</td>\n",
       "      <td>CCCCCCCCCCCCCCCC</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>111</th>\n",
       "      <td>112</td>\n",
       "      <td>0150mhy</td>\n",
       "      <td>m-hydroxybenzaldehyde</td>\n",
       "      <td>H6C7O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>9</td>\n",
       "      <td>0</td>\n",
       "      <td>benzene</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>179.066</td>\n",
       "      <td>C1=CC(=CC(=C1)O)C=O</td>\n",
       "      <td>C1=CC=CC=C1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1820</th>\n",
       "      <td>1821</td>\n",
       "      <td>test4002</td>\n",
       "      <td>diiodomethane</td>\n",
       "      <td>H2C1I2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>15</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>octanol</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>136.531</td>\n",
       "      <td>C(I)I</td>\n",
       "      <td>CCCCCCCCO</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1167</th>\n",
       "      <td>1168</td>\n",
       "      <td>0128butb</td>\n",
       "      <td>butanonitrile</td>\n",
       "      <td>H7C4N1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>3</td>\n",
       "      <td>4</td>\n",
       "      <td>0</td>\n",
       "      <td>hexadecane</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>144.608</td>\n",
       "      <td>CCCN(CCC)C(=O)SCCC</td>\n",
       "      <td>CCCCCCCCCCCCCCCC</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>87</th>\n",
       "      <td>88</td>\n",
       "      <td>0088but</td>\n",
       "      <td>butanoicacid</td>\n",
       "      <td>H8C4O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>5</td>\n",
       "      <td>0</td>\n",
       "      <td>benzene</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>160.091</td>\n",
       "      <td>CCCC(=O)O</td>\n",
       "      <td>C1=CC=CC=C1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1325</th>\n",
       "      <td>1326</td>\n",
       "      <td>0054hex</td>\n",
       "      <td>1-hexanol</td>\n",
       "      <td>H14C6O1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>hexanol</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>207.282</td>\n",
       "      <td>CCCCCCO</td>\n",
       "      <td>CCCCCCO</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1293</th>\n",
       "      <td>1294</td>\n",
       "      <td>0097pro</td>\n",
       "      <td>propylacetate</td>\n",
       "      <td>H10C5O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>6</td>\n",
       "      <td>0</td>\n",
       "      <td>hexane</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>187.055</td>\n",
       "      <td>CCCOC(=O)C</td>\n",
       "      <td>CCCCCC</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1896</th>\n",
       "      <td>1897</td>\n",
       "      <td>0228met</td>\n",
       "      <td>methylamine</td>\n",
       "      <td>H5C1N1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>3</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>pentanol</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>90.362</td>\n",
       "      <td>CN</td>\n",
       "      <td>CCCCCO</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1850</th>\n",
       "      <td>1851</td>\n",
       "      <td>0005npe</td>\n",
       "      <td>n-pentane</td>\n",
       "      <td>H12C5</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>pentane</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>170.711</td>\n",
       "      <td>CCCCC</td>\n",
       "      <td>CCCCC</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1952</th>\n",
       "      <td>1953</td>\n",
       "      <td>0093met</td>\n",
       "      <td>methylacetate</td>\n",
       "      <td>H6C3O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>6</td>\n",
       "      <td>0</td>\n",
       "      <td>tbutylbenzene</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>136.765</td>\n",
       "      <td>CC(=O)OC</td>\n",
       "      <td>CC(C)(C)C1=CC=CC=C1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2240</th>\n",
       "      <td>2241</td>\n",
       "      <td>0160chl</td>\n",
       "      <td>chloromethane</td>\n",
       "      <td>H3C1CL1</td>\n",
       "      <td>[a]</td>\n",
       "      <td>0</td>\n",
       "      <td>6</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>water</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>91.242</td>\n",
       "      <td>CCl</td>\n",
       "      <td>O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1052</th>\n",
       "      <td>1053</td>\n",
       "      <td>0106pro</td>\n",
       "      <td>propylamine</td>\n",
       "      <td>H9C3N1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>3</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>heptanol</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>139.805</td>\n",
       "      <td>CCCN</td>\n",
       "      <td>CCCCCCCO</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>232</th>\n",
       "      <td>233</td>\n",
       "      <td>0088but</td>\n",
       "      <td>butanoicacid</td>\n",
       "      <td>H8C4O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>5</td>\n",
       "      <td>0</td>\n",
       "      <td>butanone</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>160.091</td>\n",
       "      <td>CCCC(=O)O</td>\n",
       "      <td>CCC(=O)C</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1984</th>\n",
       "      <td>1985</td>\n",
       "      <td>0506nit</td>\n",
       "      <td>nitromethane</td>\n",
       "      <td>H3C1N1O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>4</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>tetrahydrothiophenedioxide</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>106.242</td>\n",
       "      <td>C[N+](=O)[O-]</td>\n",
       "      <td>C1CCS(=O)(=O)C1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>325</th>\n",
       "      <td>326</td>\n",
       "      <td>0099but</td>\n",
       "      <td>butylacetate</td>\n",
       "      <td>H12C6O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>6</td>\n",
       "      <td>0</td>\n",
       "      <td>carbontet</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>211.484</td>\n",
       "      <td>CCCCCC(=O)[O-]</td>\n",
       "      <td>C(Cl)(Cl)(Cl)Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>337</th>\n",
       "      <td>338</td>\n",
       "      <td>0129ben</td>\n",
       "      <td>benzonitrile</td>\n",
       "      <td>H5C7N1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>3</td>\n",
       "      <td>4</td>\n",
       "      <td>0</td>\n",
       "      <td>carbontet</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>166.898</td>\n",
       "      <td>C1=CC=C(C=C1)C#N</td>\n",
       "      <td>C(Cl)(Cl)(Cl)Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2192</th>\n",
       "      <td>2193</td>\n",
       "      <td>0107tri</td>\n",
       "      <td>trimethylamine</td>\n",
       "      <td>H9C3N1</td>\n",
       "      <td>[a]</td>\n",
       "      <td>0</td>\n",
       "      <td>3</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>water</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>135.848</td>\n",
       "      <td>CN(C)C</td>\n",
       "      <td>O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1086</th>\n",
       "      <td>1087</td>\n",
       "      <td>0037eth</td>\n",
       "      <td>ethylbenzene</td>\n",
       "      <td>H10C8</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>6</td>\n",
       "      <td>hexadecane</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>190.451</td>\n",
       "      <td>CCC1=CC=CC=C1</td>\n",
       "      <td>CCCCCCCCCCCCCCCC</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2234</th>\n",
       "      <td>2235</td>\n",
       "      <td>0149mor</td>\n",
       "      <td>morpholine</td>\n",
       "      <td>H9C4N1O1</td>\n",
       "      <td>[a]</td>\n",
       "      <td>0</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>water</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>151.543</td>\n",
       "      <td>C1COCCN1</td>\n",
       "      <td>O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>606</th>\n",
       "      <td>607</td>\n",
       "      <td>0579pyy</td>\n",
       "      <td>pyrrole</td>\n",
       "      <td>H5C4N1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>3</td>\n",
       "      <td>3</td>\n",
       "      <td>1</td>\n",
       "      <td>cyclohexane</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>124.818</td>\n",
       "      <td>C1=CNC=C1</td>\n",
       "      <td>C1CCCCC1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>127</th>\n",
       "      <td>128</td>\n",
       "      <td>0447pho</td>\n",
       "      <td>diethyl4-nitrophenylthiophosphonate</td>\n",
       "      <td>H14C10N1O5P1S1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>11</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>benzene</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>15.052</td>\n",
       "      <td>35.860</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>25.675</td>\n",
       "      <td>0.0</td>\n",
       "      <td>335.988</td>\n",
       "      <td>CC(C)(C=NOC(=O)NC)SC</td>\n",
       "      <td>C1=CC=CC=C1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2414</th>\n",
       "      <td>2415</td>\n",
       "      <td>test1033</td>\n",
       "      <td>1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro...</td>\n",
       "      <td>H5C10CL7</td>\n",
       "      <td>[c]</td>\n",
       "      <td>0</td>\n",
       "      <td>6</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>water</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>307.323</td>\n",
       "      <td>C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl</td>\n",
       "      <td>O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1622</th>\n",
       "      <td>1623</td>\n",
       "      <td>0058hep</td>\n",
       "      <td>1-heptanol</td>\n",
       "      <td>H16C7O1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>octanol</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>231.660</td>\n",
       "      <td>CCCCCCCO</td>\n",
       "      <td>CCCCCCCCO</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",
       "      <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>858</th>\n",
       "      <td>859</td>\n",
       "      <td>0008noc</td>\n",
       "      <td>n-octane</td>\n",
       "      <td>H18C8</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>dimethylacetamide</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>243.846</td>\n",
       "      <td>CCCCCCCC</td>\n",
       "      <td>CC(=O)N(C)C</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>818</th>\n",
       "      <td>819</td>\n",
       "      <td>0217wat</td>\n",
       "      <td>water</td>\n",
       "      <td>H2O1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>diethylether</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>55.683</td>\n",
       "      <td>O</td>\n",
       "      <td>CCOCC</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1439</th>\n",
       "      <td>1440</td>\n",
       "      <td>0056mcr</td>\n",
       "      <td>m-cresol</td>\n",
       "      <td>H8C7O1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "      <td>mcresol</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>177.442</td>\n",
       "      <td>CC1=CC(=CC=C1)O</td>\n",
       "      <td>CC1=CC(=CC=C1)O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1607</th>\n",
       "      <td>1608</td>\n",
       "      <td>0041nap</td>\n",
       "      <td>naphthalene</td>\n",
       "      <td>H8C10</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>6</td>\n",
       "      <td>octanol</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>194.789</td>\n",
       "      <td>C1=CC=C2C=CC=CC2=C1</td>\n",
       "      <td>CCCCCCCCO</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1905</th>\n",
       "      <td>1906</td>\n",
       "      <td>0097pro</td>\n",
       "      <td>propylacetate</td>\n",
       "      <td>H10C5O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>6</td>\n",
       "      <td>0</td>\n",
       "      <td>perfluorobenzene</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>187.055</td>\n",
       "      <td>CCCOC(=O)C</td>\n",
       "      <td>C1(=C(C(=C(C(=C1F)F)F)F)F)F</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>623</th>\n",
       "      <td>624</td>\n",
       "      <td>0036tol</td>\n",
       "      <td>toluene</td>\n",
       "      <td>H8C7</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>6</td>\n",
       "      <td>decalin</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>166.450</td>\n",
       "      <td>CC1=CC=CC=C1</td>\n",
       "      <td>C1CCC2CCCCC2C1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>196</th>\n",
       "      <td>197</td>\n",
       "      <td>0179tri</td>\n",
       "      <td>bromoform</td>\n",
       "      <td>H1C1BR3</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>7</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>bromoform</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>144.860</td>\n",
       "      <td>C(Br)(Br)Br</td>\n",
       "      <td>C(Br)(Br)Br</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1430</th>\n",
       "      <td>1431</td>\n",
       "      <td>0093met</td>\n",
       "      <td>methylacetate</td>\n",
       "      <td>H6C3O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>6</td>\n",
       "      <td>0</td>\n",
       "      <td>isopropyltoluene</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>136.765</td>\n",
       "      <td>CC(=O)OC</td>\n",
       "      <td>CC1=CC=CC=C1C(C)C</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1992</th>\n",
       "      <td>1993</td>\n",
       "      <td>0217wat</td>\n",
       "      <td>water</td>\n",
       "      <td>H2O1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>tetralin</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>55.683</td>\n",
       "      <td>O</td>\n",
       "      <td>C1CCC2=CC=CC=C2C1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1715</th>\n",
       "      <td>1716</td>\n",
       "      <td>0184bro</td>\n",
       "      <td>1-bromobutane</td>\n",
       "      <td>H9C4BR1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>7</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>octanol</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>170.895</td>\n",
       "      <td>CCCCBr</td>\n",
       "      <td>CCCCCCCCO</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>277</th>\n",
       "      <td>278</td>\n",
       "      <td>0093met</td>\n",
       "      <td>methylacetate</td>\n",
       "      <td>H6C3O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>6</td>\n",
       "      <td>0</td>\n",
       "      <td>carbondisulfide</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>136.765</td>\n",
       "      <td>CC(=O)OC</td>\n",
       "      <td>C(=S)=S</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>425</th>\n",
       "      <td>426</td>\n",
       "      <td>0068ani</td>\n",
       "      <td>anisole</td>\n",
       "      <td>H8C7O1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>chloroform</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>176.496</td>\n",
       "      <td>COC1=CC=CC=C1</td>\n",
       "      <td>C(Cl)(Cl)Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2467</th>\n",
       "      <td>2468</td>\n",
       "      <td>test3005</td>\n",
       "      <td>phenacetin</td>\n",
       "      <td>H13C10N1O2</td>\n",
       "      <td>[f]</td>\n",
       "      <td>0</td>\n",
       "      <td>4</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>water</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>265.981</td>\n",
       "      <td>CCOC1=CC=C(C=C1)NC(=O)C</td>\n",
       "      <td>O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>840</th>\n",
       "      <td>841</td>\n",
       "      <td>0053phe</td>\n",
       "      <td>phenol</td>\n",
       "      <td>H6C6O1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "      <td>2</td>\n",
       "      <td>diisopropylether</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>153.746</td>\n",
       "      <td>C1=CC=C(C=C1)O</td>\n",
       "      <td>CC(C)OC(C)C</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1562</th>\n",
       "      <td>1563</td>\n",
       "      <td>0098met</td>\n",
       "      <td>methylpentanoate</td>\n",
       "      <td>H12C6O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>6</td>\n",
       "      <td>0</td>\n",
       "      <td>octane</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>209.323</td>\n",
       "      <td>CCCCC(=O)OC</td>\n",
       "      <td>CCCCCCCC</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>492</th>\n",
       "      <td>493</td>\n",
       "      <td>0403thi</td>\n",
       "      <td>1-methylthymine</td>\n",
       "      <td>H8C6N2O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>4</td>\n",
       "      <td>1</td>\n",
       "      <td>4</td>\n",
       "      <td>chloroform</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>198.255</td>\n",
       "      <td>CC1=CN(C(=O)NC1=O)C</td>\n",
       "      <td>C(Cl)(Cl)Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>41</td>\n",
       "      <td>0506nit</td>\n",
       "      <td>nitromethane</td>\n",
       "      <td>H3C1N1O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>4</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>acetophenone</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>106.242</td>\n",
       "      <td>C[N+](=O)[O-]</td>\n",
       "      <td>CC(=O)C1=CC=CC=C1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1466</th>\n",
       "      <td>1467</td>\n",
       "      <td>0506nit</td>\n",
       "      <td>nitromethane</td>\n",
       "      <td>H3C1N1O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>4</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>methylenechloride</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>106.242</td>\n",
       "      <td>C[N+](=O)[O-]</td>\n",
       "      <td>C(Cl)Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2522</th>\n",
       "      <td>2523</td>\n",
       "      <td>0116pyr</td>\n",
       "      <td>pyridine</td>\n",
       "      <td>H5C5N1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>3</td>\n",
       "      <td>3</td>\n",
       "      <td>1</td>\n",
       "      <td>xylene</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>136.379</td>\n",
       "      <td>C1=CC=NC=C1</td>\n",
       "      <td>CC1=CC=C(C=C1)C</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>336</th>\n",
       "      <td>337</td>\n",
       "      <td>0122Nme</td>\n",
       "      <td>N-methylaniline</td>\n",
       "      <td>H9C7N1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>3</td>\n",
       "      <td>2</td>\n",
       "      <td>0</td>\n",
       "      <td>carbontet</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>181.419</td>\n",
       "      <td>CNC1=CC=CC=C1</td>\n",
       "      <td>C(Cl)(Cl)(Cl)Cl</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2434</th>\n",
       "      <td>2435</td>\n",
       "      <td>test1055</td>\n",
       "      <td>dimethyl(RS)-2,2,2-trichloro-1-hydroxyethylpho...</td>\n",
       "      <td>H8C4O4P1CL3</td>\n",
       "      <td>[c]</td>\n",
       "      <td>0</td>\n",
       "      <td>11</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>water</td>\n",
       "      <td>...</td>\n",
       "      <td>0.015</td>\n",
       "      <td>26.638</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>256.221</td>\n",
       "      <td>COP(=O)(C(C(Cl)(Cl)Cl)O)OC</td>\n",
       "      <td>O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>977</th>\n",
       "      <td>978</td>\n",
       "      <td>0038oxy</td>\n",
       "      <td>o-xylene</td>\n",
       "      <td>H10C8</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>1</td>\n",
       "      <td>6</td>\n",
       "      <td>heptane</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>184.859</td>\n",
       "      <td>CC1=CC=CC=C1C</td>\n",
       "      <td>CCCCCCC</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>864</th>\n",
       "      <td>865</td>\n",
       "      <td>0519dim</td>\n",
       "      <td>N,N-dimethylacetamide</td>\n",
       "      <td>H9C4N1O1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>4</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>dimethylacetamide</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>160.038</td>\n",
       "      <td>CC(=O)N(C)C</td>\n",
       "      <td>CC(=O)N(C)C</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2310</th>\n",
       "      <td>2311</td>\n",
       "      <td>0402adn</td>\n",
       "      <td>9-methyladenine</td>\n",
       "      <td>H7C6N5</td>\n",
       "      <td>[a]</td>\n",
       "      <td>0</td>\n",
       "      <td>3</td>\n",
       "      <td>6</td>\n",
       "      <td>0</td>\n",
       "      <td>water</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>200.205</td>\n",
       "      <td>CN1C=NC2=C1N=CN=C2N</td>\n",
       "      <td>O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1431</th>\n",
       "      <td>1432</td>\n",
       "      <td>0094met</td>\n",
       "      <td>methylpropanoate</td>\n",
       "      <td>H8C4O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>6</td>\n",
       "      <td>0</td>\n",
       "      <td>isopropyltoluene</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>160.493</td>\n",
       "      <td>CCC(=O)OC</td>\n",
       "      <td>CC1=CC=CC=C1C(C)C</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2302</th>\n",
       "      <td>2303</td>\n",
       "      <td>0239oct</td>\n",
       "      <td>2-octanone</td>\n",
       "      <td>H16C8O1</td>\n",
       "      <td>[a]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>4</td>\n",
       "      <td>2</td>\n",
       "      <td>water</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>245.690</td>\n",
       "      <td>CCCCCCC(=O)C</td>\n",
       "      <td>O</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1743</th>\n",
       "      <td>1744</td>\n",
       "      <td>0246eth</td>\n",
       "      <td>ethylphenylether</td>\n",
       "      <td>H10C8O1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>3</td>\n",
       "      <td>0</td>\n",
       "      <td>octanol</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>202.263</td>\n",
       "      <td>CCOC1=CC=CC=C1</td>\n",
       "      <td>CCCCCCCCO</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>802</th>\n",
       "      <td>803</td>\n",
       "      <td>0111die</td>\n",
       "      <td>diethylamine</td>\n",
       "      <td>H11C4N1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>3</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>diethylether</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>157.896</td>\n",
       "      <td>CCNCC</td>\n",
       "      <td>CCOCC</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1481</th>\n",
       "      <td>1482</td>\n",
       "      <td>0088but</td>\n",
       "      <td>butanoicacid</td>\n",
       "      <td>H8C4O2</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>5</td>\n",
       "      <td>0</td>\n",
       "      <td>nitrobenzene</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>160.091</td>\n",
       "      <td>CCCC(=O)O</td>\n",
       "      <td>C1=CC=C(C=C1)[N+](=O)[O-]</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>99</th>\n",
       "      <td>100</td>\n",
       "      <td>0104dim</td>\n",
       "      <td>dimethylamine</td>\n",
       "      <td>H7C2N1</td>\n",
       "      <td>[g]</td>\n",
       "      <td>0</td>\n",
       "      <td>3</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>benzene</td>\n",
       "      <td>...</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>115.134</td>\n",
       "      <td>CNC</td>\n",
       "      <td>C1=CC=CC=C1</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>2530 rows × 60 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "       No. FileHandle                                         SoluteName  \\\n",
       "1758  1759    0438pho             diethyl2,4-dichlorophenylthiophosphate   \n",
       "788    789   0071proa                                           propanal   \n",
       "1726  1727    0210dic          1,1-dichloro-2,2-difluoroethylmethylether   \n",
       "1939  1940    0110but                                         butylamine   \n",
       "1467  1468    0008noc                                           n-octane   \n",
       "2110  2111    0021eth                                             ethene   \n",
       "739    740    0087pro                                      propanoicacid   \n",
       "1196  1197    0172Edi                               E-1,2-dichloroethene   \n",
       "111    112    0150mhy                              m-hydroxybenzaldehyde   \n",
       "1820  1821   test4002                                      diiodomethane   \n",
       "1167  1168   0128butb                                      butanonitrile   \n",
       "87      88    0088but                                       butanoicacid   \n",
       "1325  1326    0054hex                                          1-hexanol   \n",
       "1293  1294    0097pro                                      propylacetate   \n",
       "1896  1897    0228met                                        methylamine   \n",
       "1850  1851    0005npe                                          n-pentane   \n",
       "1952  1953    0093met                                      methylacetate   \n",
       "2240  2241    0160chl                                      chloromethane   \n",
       "1052  1053    0106pro                                        propylamine   \n",
       "232    233    0088but                                       butanoicacid   \n",
       "1984  1985    0506nit                                       nitromethane   \n",
       "325    326    0099but                                       butylacetate   \n",
       "337    338    0129ben                                       benzonitrile   \n",
       "2192  2193    0107tri                                     trimethylamine   \n",
       "1086  1087    0037eth                                       ethylbenzene   \n",
       "2234  2235    0149mor                                         morpholine   \n",
       "606    607    0579pyy                                            pyrrole   \n",
       "127    128    0447pho                diethyl4-nitrophenylthiophosphonate   \n",
       "2414  2415   test1033  1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro...   \n",
       "1622  1623    0058hep                                         1-heptanol   \n",
       "...    ...        ...                                                ...   \n",
       "858    859    0008noc                                           n-octane   \n",
       "818    819    0217wat                                              water   \n",
       "1439  1440    0056mcr                                           m-cresol   \n",
       "1607  1608    0041nap                                        naphthalene   \n",
       "1905  1906    0097pro                                      propylacetate   \n",
       "623    624    0036tol                                            toluene   \n",
       "196    197    0179tri                                          bromoform   \n",
       "1430  1431    0093met                                      methylacetate   \n",
       "1992  1993    0217wat                                              water   \n",
       "1715  1716    0184bro                                      1-bromobutane   \n",
       "277    278    0093met                                      methylacetate   \n",
       "425    426    0068ani                                            anisole   \n",
       "2467  2468   test3005                                         phenacetin   \n",
       "840    841    0053phe                                             phenol   \n",
       "1562  1563    0098met                                   methylpentanoate   \n",
       "492    493    0403thi                                    1-methylthymine   \n",
       "40      41    0506nit                                       nitromethane   \n",
       "1466  1467    0506nit                                       nitromethane   \n",
       "2522  2523    0116pyr                                           pyridine   \n",
       "336    337    0122Nme                                    N-methylaniline   \n",
       "2434  2435   test1055  dimethyl(RS)-2,2,2-trichloro-1-hydroxyethylpho...   \n",
       "977    978    0038oxy                                           o-xylene   \n",
       "864    865    0519dim                              N,N-dimethylacetamide   \n",
       "2310  2311    0402adn                                    9-methyladenine   \n",
       "1431  1432    0094met                                   methylpropanoate   \n",
       "2302  2303    0239oct                                         2-octanone   \n",
       "1743  1744    0246eth                                   ethylphenylether   \n",
       "802    803    0111die                                       diethylamine   \n",
       "1481  1482    0088but                                       butanoicacid   \n",
       "99     100    0104dim                                      dimethylamine   \n",
       "\n",
       "              Formula Subset  Charge  Level1  Level2  Level3  \\\n",
       "1758  H13C10O3P1S1CL2    [g]       0      11       4       0   \n",
       "788            H6C3O1    [g]       0       2       4       1   \n",
       "1726      H4C3O1F2CL2    [g]       0       9       1       0   \n",
       "1939          H11C4N1    [g]       0       3       1       0   \n",
       "1467            H18C8    [g]       0       2       1       1   \n",
       "2110             H4C2    [a]       0       2       1       4   \n",
       "739            H6C3O2    [g]       0       2       5       0   \n",
       "1196          H2C2CL2    [g]       0       6       2       0   \n",
       "111            H6C7O2    [g]       0       2       9       0   \n",
       "1820           H2C1I2    [g]       0      15       0       0   \n",
       "1167           H7C4N1    [g]       0       3       4       0   \n",
       "87             H8C4O2    [g]       0       2       5       0   \n",
       "1325          H14C6O1    [g]       0       2       2       1   \n",
       "1293          H10C5O2    [g]       0       2       6       0   \n",
       "1896           H5C1N1    [g]       0       3       1       0   \n",
       "1850            H12C5    [g]       0       2       1       1   \n",
       "1952           H6C3O2    [g]       0       2       6       0   \n",
       "2240          H3C1CL1    [a]       0       6       1       0   \n",
       "1052           H9C3N1    [g]       0       3       1       0   \n",
       "232            H8C4O2    [g]       0       2       5       0   \n",
       "1984         H3C1N1O2    [g]       0       4       2       0   \n",
       "325           H12C6O2    [g]       0       2       6       0   \n",
       "337            H5C7N1    [g]       0       3       4       0   \n",
       "2192           H9C3N1    [a]       0       3       1       0   \n",
       "1086            H10C8    [g]       0       2       1       6   \n",
       "2234         H9C4N1O1    [a]       0       4       3       0   \n",
       "606            H5C4N1    [g]       0       3       3       1   \n",
       "127    H14C10N1O5P1S1    [g]       0      11       2       0   \n",
       "2414         H5C10CL7    [c]       0       6       2       0   \n",
       "1622          H16C7O1    [g]       0       2       2       1   \n",
       "...               ...    ...     ...     ...     ...     ...   \n",
       "858             H18C8    [g]       0       2       1       1   \n",
       "818              H2O1    [g]       0       1       3       0   \n",
       "1439           H8C7O1    [g]       0       2       2       2   \n",
       "1607            H8C10    [g]       0       2       1       6   \n",
       "1905          H10C5O2    [g]       0       2       6       0   \n",
       "623              H8C7    [g]       0       2       1       6   \n",
       "196           H1C1BR3    [g]       0       7       1       0   \n",
       "1430           H6C3O2    [g]       0       2       6       0   \n",
       "1992             H2O1    [g]       0       1       3       0   \n",
       "1715          H9C4BR1    [g]       0       7       1       0   \n",
       "277            H6C3O2    [g]       0       2       6       0   \n",
       "425            H8C7O1    [g]       0       2       3       0   \n",
       "2467       H13C10N1O2    [f]       0       4       3       0   \n",
       "840            H6C6O1    [g]       0       2       2       2   \n",
       "1562          H12C6O2    [g]       0       2       6       0   \n",
       "492          H8C6N2O2    [g]       0       4       1       4   \n",
       "40           H3C1N1O2    [g]       0       4       2       0   \n",
       "1466         H3C1N1O2    [g]       0       4       2       0   \n",
       "2522           H5C5N1    [g]       0       3       3       1   \n",
       "336            H9C7N1    [g]       0       3       2       0   \n",
       "2434      H8C4O4P1CL3    [c]       0      11       3       0   \n",
       "977             H10C8    [g]       0       2       1       6   \n",
       "864          H9C4N1O1    [g]       0       4       1       1   \n",
       "2310           H7C6N5    [a]       0       3       6       0   \n",
       "1431           H8C4O2    [g]       0       2       6       0   \n",
       "2302          H16C8O1    [a]       0       2       4       2   \n",
       "1743          H10C8O1    [g]       0       2       3       0   \n",
       "802           H11C4N1    [g]       0       3       1       0   \n",
       "1481           H8C4O2    [g]       0       2       5       0   \n",
       "99             H7C2N1    [g]       0       3       1       0   \n",
       "\n",
       "                         Solvent  ...     HP      OP       S   HS   OS  \\\n",
       "1758                     octanol  ...  0.000  16.033  34.582  0.0  0.0   \n",
       "788                 diethylether  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1726                     octanol  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1939                  secbutanol  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1467             methylformamide  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "2110                       water  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "739               dichloroethane  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1196                  hexadecane  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "111                      benzene  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1820                     octanol  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1167                  hexadecane  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "87                       benzene  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1325                     hexanol  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1293                      hexane  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1896                    pentanol  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1850                     pentane  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1952               tbutylbenzene  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "2240                       water  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1052                    heptanol  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "232                     butanone  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1984  tetrahydrothiophenedioxide  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "325                    carbontet  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "337                    carbontet  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "2192                       water  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1086                  hexadecane  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "2234                       water  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "606                  cyclohexane  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "127                      benzene  ...  0.000  15.052  35.860  0.0  0.0   \n",
       "2414                       water  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1622                     octanol  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "...                          ...  ...    ...     ...     ...  ...  ...   \n",
       "858            dimethylacetamide  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "818                 diethylether  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1439                     mcresol  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1607                     octanol  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1905            perfluorobenzene  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "623                      decalin  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "196                    bromoform  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1430            isopropyltoluene  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1992                    tetralin  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1715                     octanol  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "277              carbondisulfide  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "425                   chloroform  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "2467                       water  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "840             diisopropylether  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1562                      octane  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "492                   chloroform  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "40                  acetophenone  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1466           methylenechloride  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "2522                      xylene  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "336                    carbontet  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "2434                       water  ...  0.015  26.638   0.000  0.0  0.0   \n",
       "977                      heptane  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "864            dimethylacetamide  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "2310                       water  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1431            isopropyltoluene  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "2302                       water  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1743                     octanol  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "802                 diethylether  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "1481                nitrobenzene  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "99                       benzene  ...  0.000   0.000   0.000  0.0  0.0   \n",
       "\n",
       "          SP   SS  TotalArea                                     SoluteSMILES  \\\n",
       "1758  24.737  0.0    331.933  C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl   \n",
       "788    0.000  0.0    124.289                                            CCC=O   \n",
       "1726   0.000  0.0    178.993                             CC1=CC(=O)CC(C1)(C)C   \n",
       "1939   0.000  0.0    164.243                                            CCCCN   \n",
       "1467   0.000  0.0    243.846                                         CCCCCCCC   \n",
       "2110   0.000  0.0     87.417                                              C=C   \n",
       "739    0.000  0.0    135.630                                         CCC(=O)O   \n",
       "1196   0.000  0.0    126.855                                        C(=CCl)Cl   \n",
       "111    0.000  0.0    179.066                              C1=CC(=CC(=C1)O)C=O   \n",
       "1820   0.000  0.0    136.531                                            C(I)I   \n",
       "1167   0.000  0.0    144.608                               CCCN(CCC)C(=O)SCCC   \n",
       "87     0.000  0.0    160.091                                        CCCC(=O)O   \n",
       "1325   0.000  0.0    207.282                                          CCCCCCO   \n",
       "1293   0.000  0.0    187.055                                       CCCOC(=O)C   \n",
       "1896   0.000  0.0     90.362                                               CN   \n",
       "1850   0.000  0.0    170.711                                            CCCCC   \n",
       "1952   0.000  0.0    136.765                                         CC(=O)OC   \n",
       "2240   0.000  0.0     91.242                                              CCl   \n",
       "1052   0.000  0.0    139.805                                             CCCN   \n",
       "232    0.000  0.0    160.091                                        CCCC(=O)O   \n",
       "1984   0.000  0.0    106.242                                    C[N+](=O)[O-]   \n",
       "325    0.000  0.0    211.484                                   CCCCCC(=O)[O-]   \n",
       "337    0.000  0.0    166.898                                 C1=CC=C(C=C1)C#N   \n",
       "2192   0.000  0.0    135.848                                           CN(C)C   \n",
       "1086   0.000  0.0    190.451                                    CCC1=CC=CC=C1   \n",
       "2234   0.000  0.0    151.543                                         C1COCCN1   \n",
       "606    0.000  0.0    124.818                                        C1=CNC=C1   \n",
       "127   25.675  0.0    335.988                             CC(C)(C=NOC(=O)NC)SC   \n",
       "2414   0.000  0.0    307.323     C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl   \n",
       "1622   0.000  0.0    231.660                                         CCCCCCCO   \n",
       "...      ...  ...        ...                                              ...   \n",
       "858    0.000  0.0    243.846                                         CCCCCCCC   \n",
       "818    0.000  0.0     55.683                                                O   \n",
       "1439   0.000  0.0    177.442                                  CC1=CC(=CC=C1)O   \n",
       "1607   0.000  0.0    194.789                              C1=CC=C2C=CC=CC2=C1   \n",
       "1905   0.000  0.0    187.055                                       CCCOC(=O)C   \n",
       "623    0.000  0.0    166.450                                     CC1=CC=CC=C1   \n",
       "196    0.000  0.0    144.860                                      C(Br)(Br)Br   \n",
       "1430   0.000  0.0    136.765                                         CC(=O)OC   \n",
       "1992   0.000  0.0     55.683                                                O   \n",
       "1715   0.000  0.0    170.895                                           CCCCBr   \n",
       "277    0.000  0.0    136.765                                         CC(=O)OC   \n",
       "425    0.000  0.0    176.496                                    COC1=CC=CC=C1   \n",
       "2467   0.000  0.0    265.981                          CCOC1=CC=C(C=C1)NC(=O)C   \n",
       "840    0.000  0.0    153.746                                   C1=CC=C(C=C1)O   \n",
       "1562   0.000  0.0    209.323                                      CCCCC(=O)OC   \n",
       "492    0.000  0.0    198.255                              CC1=CN(C(=O)NC1=O)C   \n",
       "40     0.000  0.0    106.242                                    C[N+](=O)[O-]   \n",
       "1466   0.000  0.0    106.242                                    C[N+](=O)[O-]   \n",
       "2522   0.000  0.0    136.379                                      C1=CC=NC=C1   \n",
       "336    0.000  0.0    181.419                                    CNC1=CC=CC=C1   \n",
       "2434   0.000  0.0    256.221                       COP(=O)(C(C(Cl)(Cl)Cl)O)OC   \n",
       "977    0.000  0.0    184.859                                    CC1=CC=CC=C1C   \n",
       "864    0.000  0.0    160.038                                      CC(=O)N(C)C   \n",
       "2310   0.000  0.0    200.205                              CN1C=NC2=C1N=CN=C2N   \n",
       "1431   0.000  0.0    160.493                                        CCC(=O)OC   \n",
       "2302   0.000  0.0    245.690                                     CCCCCCC(=O)C   \n",
       "1743   0.000  0.0    202.263                                   CCOC1=CC=CC=C1   \n",
       "802    0.000  0.0    157.896                                            CCNCC   \n",
       "1481   0.000  0.0    160.091                                        CCCC(=O)O   \n",
       "99     0.000  0.0    115.134                                              CNC   \n",
       "\n",
       "                    SolventSMILES  \n",
       "1758                    CCCCCCCCO  \n",
       "788                         CCOCC  \n",
       "1726                    CCCCCCCCO  \n",
       "1939                      CCC(C)O  \n",
       "1467                        CNC=O  \n",
       "2110                            O  \n",
       "739                      CC(Cl)Cl  \n",
       "1196             CCCCCCCCCCCCCCCC  \n",
       "111                   C1=CC=CC=C1  \n",
       "1820                    CCCCCCCCO  \n",
       "1167             CCCCCCCCCCCCCCCC  \n",
       "87                    C1=CC=CC=C1  \n",
       "1325                      CCCCCCO  \n",
       "1293                       CCCCCC  \n",
       "1896                       CCCCCO  \n",
       "1850                        CCCCC  \n",
       "1952          CC(C)(C)C1=CC=CC=C1  \n",
       "2240                            O  \n",
       "1052                     CCCCCCCO  \n",
       "232                      CCC(=O)C  \n",
       "1984              C1CCS(=O)(=O)C1  \n",
       "325               C(Cl)(Cl)(Cl)Cl  \n",
       "337               C(Cl)(Cl)(Cl)Cl  \n",
       "2192                            O  \n",
       "1086             CCCCCCCCCCCCCCCC  \n",
       "2234                            O  \n",
       "606                      C1CCCCC1  \n",
       "127                   C1=CC=CC=C1  \n",
       "2414                            O  \n",
       "1622                    CCCCCCCCO  \n",
       "...                           ...  \n",
       "858                   CC(=O)N(C)C  \n",
       "818                         CCOCC  \n",
       "1439              CC1=CC(=CC=C1)O  \n",
       "1607                    CCCCCCCCO  \n",
       "1905  C1(=C(C(=C(C(=C1F)F)F)F)F)F  \n",
       "623                C1CCC2CCCCC2C1  \n",
       "196                   C(Br)(Br)Br  \n",
       "1430            CC1=CC=CC=C1C(C)C  \n",
       "1992            C1CCC2=CC=CC=C2C1  \n",
       "1715                    CCCCCCCCO  \n",
       "277                       C(=S)=S  \n",
       "425                   C(Cl)(Cl)Cl  \n",
       "2467                            O  \n",
       "840                   CC(C)OC(C)C  \n",
       "1562                     CCCCCCCC  \n",
       "492                   C(Cl)(Cl)Cl  \n",
       "40              CC(=O)C1=CC=CC=C1  \n",
       "1466                      C(Cl)Cl  \n",
       "2522              CC1=CC=C(C=C1)C  \n",
       "336               C(Cl)(Cl)(Cl)Cl  \n",
       "2434                            O  \n",
       "977                       CCCCCCC  \n",
       "864                   CC(=O)N(C)C  \n",
       "2310                            O  \n",
       "1431            CC1=CC=CC=C1C(C)C  \n",
       "2302                            O  \n",
       "1743                    CCCCCCCCO  \n",
       "802                         CCOCC  \n",
       "1481    C1=CC=C(C=C1)[N+](=O)[O-]  \n",
       "99                    C1=CC=CC=C1  \n",
       "\n",
       "[2530 rows x 60 columns]"
      ]
     },
     "execution_count": 30,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pickle_in = open(\"fold-0.pickle\",\"rb\")\n",
    "load_dict =  pickle.load(pickle_in)\n",
    "\n",
    "data_frame = load_dict['shuffled']\n",
    "\n",
    "data_frame"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2530\n",
      "2530\n",
      "2530\n"
     ]
    }
   ],
   "source": [
    "# loc = (\"MNSol_alldata.xlsx\") \n",
    "# wb = xlrd.open_workbook(loc) \n",
    "# sheet = wb.sheet_by_index(0) \n",
    "\n",
    "# solutes = sheet.col_values(2)\n",
    "# solvents = sheet.col_values(9)\n",
    "# energies = sheet.col_values(10)\n",
    "\n",
    "# solute_smis = []\n",
    "# solvent_smis = []\n",
    "\n",
    "# for solute in solutes[100:110]:\n",
    "#     for compound in pcp.get_compounds(solute, 'name'):\n",
    "#         solute_smis.append(compound.isomeric_smiles)\n",
    "        \n",
    "# for solvent in solvents[100:110]:\n",
    "#     for compound in pcp.get_compounds(solvent, 'name'):\n",
    "#         solvent_smis.append(compound.isomeric_smiles)\n",
    "\n",
    "solute_smis = data_frame['SoluteSMILES'].tolist()\n",
    "solvent_smis = data_frame['SolventSMILES'].tolist()\n",
    "energies = data_frame['DeltaGsolv'].tolist()\n",
    "\n",
    "print(len(solute_smis))\n",
    "print(len(solvent_smis))\n",
    "print(len(energies))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "RDKit WARNING: [03:33:18] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [03:33:18] WARNING: not removing hydrogen atom without neighbors\n",
      "RDKit WARNING: [03:33:18] WARNING: not removing hydrogen atom without neighbors\n"
     ]
    }
   ],
   "source": [
    "solutesmis = [Chem.MolFromSmiles(x) for x in solute_smis]\n",
    "solventsmis = [Chem.MolFromSmiles(x) for x in solvent_smis]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "['2246728737', '3542456614', '2245384272', '2064788354', '2246699815', '4278941385', '864942730', '1510328189', '864662311', '1533864325']\n",
      "['2246728737', '3537119515', '2245273601', '2406620359', '1016841875', '170898322', '1016841875', '170898322']\n"
     ]
    }
   ],
   "source": [
    "solute_sentences = []\n",
    "solvent_sentences = []\n",
    "\n",
    "for solute_smi in solutesmis:\n",
    "    solute_sentences.append(mol2alt_sentence(solute_smi, 1))\n",
    "    \n",
    "for solvent_smi in solventsmis:\n",
    "    solvent_sentences.append(mol2alt_sentence(solvent_smi, 1))\n",
    "    \n",
    "print(solute_sentences[6])\n",
    "print(solvent_sentences[6])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "401\n"
     ]
    }
   ],
   "source": [
    "from gensim.models import word2vec\n",
    "model = word2vec.Word2Vec.load('model_300dim.pkl')\n",
    "\n",
    "solute_sequences = []\n",
    "count = 0\n",
    "sequences = []\n",
    "solvent_sequences = []\n",
    "Gsolv = []\n",
    "l = len(solute_smis)\n",
    "\n",
    "for i in range(l):\n",
    "    flag = 0\n",
    "    solute_substructures = []\n",
    "    solvent_substructures = []\n",
    "    \n",
    "    for identifier in solute_sentences[i]:\n",
    "        try:\n",
    "            solute_substructures.append(model.wv.word_vec(identifier))\n",
    "        except:\n",
    "            flag = 1\n",
    "            break\n",
    "    \n",
    "    for identifier in solvent_sentences[i]:\n",
    "        try:\n",
    "            solvent_substructures.append(model.wv.word_vec(identifier))\n",
    "        except:\n",
    "            flag = 1\n",
    "            break\n",
    "            \n",
    "    if flag == 1:\n",
    "        count += 1\n",
    "        continue\n",
    "    sequences.append((solute_substructures, solvent_substructures))\n",
    "    solute_sequences.append(solute_substructures)\n",
    "    solvent_sequences.append(solvent_substructures)\n",
    "    Gsolv.append(energies[i])\n",
    "    \n",
    "    \n",
    "print(count)\n",
    "# solute_mol2vecs = [DfVec(x) for x in sentences2vec(solute_sentences, model, unseen='UNK')]\n",
    "# solvent_mol2vecs = [DfVec(x) for x in sentences2vec(solvent_sentences, model, unseen='UNK')]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2129\n",
      "2129\n",
      "2129\n",
      "2129\n"
     ]
    }
   ],
   "source": [
    "print(len(solute_sequences))\n",
    "print(len(solvent_sequences))\n",
    "print(len(Gsolv))\n",
    "print(len(sequences))\n",
    "\n",
    "# for i in solute_sequences:\n",
    "#     print(np.asarray(i).shape)\n",
    "# print('\\n')\n",
    "# for i in solvent_sequences:\n",
    "#     print(np.asarray(i).shape)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 36,
   "metadata": {},
   "outputs": [],
   "source": [
    "import torch\n",
    "import torch.nn as nn\n",
    "from torch import optim\n",
    "import torch.nn.functional as F\n",
    "from torch.autograd import Variable\n",
    "import math\n",
    "import time\n",
    "from torch.nn import TransformerEncoder, TransformerEncoderLayer, TransformerDecoder, TransformerDecoderLayer, LayerNorm"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 45,
   "metadata": {},
   "outputs": [],
   "source": [
    "class TransformerModel(nn.Module):\n",
    "\n",
    "    def __init__(self, ninp, nhead, nhid, nlayers, dropout=0):\n",
    "        super(TransformerModel, self).__init__()\n",
    "        \n",
    "        self.model_type = 'Transformer'\n",
    "        self.solv_src_mask = None\n",
    "        self.solu_src_mask = None\n",
    "        self.ninp = ninp\n",
    "        \n",
    "        self.pos_encoder = PositionalEncoding(ninp, dropout)\n",
    "        \n",
    "        encoder_layers = TransformerEncoderLayer(ninp, nhead, nhid, dropout)\n",
    "        \n",
    "        self.solv_encoder = TransformerEncoder(encoder_layers, nlayers)\n",
    "        self.solu_encoder = TransformerEncoder(encoder_layers, nlayers)\n",
    "        \n",
    "        self.fc1 = nn.Linear(600, 300)\n",
    "        self.fc2 = nn.Linear(300, 1)\n",
    "\n",
    "        self.init_weights()\n",
    "\n",
    "    def _generate_square_subsequent_mask(self, sz):\n",
    "        mask = (torch.triu(torch.ones(sz, sz)) == 1).transpose(0, 1)\n",
    "        mask = mask.float().masked_fill(mask == 0, float('-inf')).masked_fill(mask == 1, float(0.0))\n",
    "        return mask\n",
    "\n",
    "    def init_weights(self):\n",
    "        initrange = 0.1\n",
    "        self.fc1.bias.data.zero_()\n",
    "        self.fc1.weight.data.uniform_(-initrange, initrange)\n",
    "        self.fc2.bias.data.zero_()\n",
    "        self.fc2.weight.data.uniform_(-initrange, initrange)\n",
    "\n",
    "    def forward(self, solv_src, solu_src):\n",
    "        if self.solv_src_mask is None or self.solv_src_mask.size(0) != len(solv_src):\n",
    "            self.solv_src_mask = self._generate_square_subsequent_mask(len(solv_src))\n",
    "            \n",
    "        if self.solu_src_mask is None or self.solu_src_mask.size(0) != len(solu_src):\n",
    "            self.solu_src_mask = self._generate_square_subsequent_mask(len(solu_src))\n",
    "        \n",
    "        solv_src = self.pos_encoder(solv_src)\n",
    "        solu_src = self.pos_encoder(solu_src)\n",
    "        \n",
    "        solv_output = self.solv_encoder(solv_src, self.solv_src_mask)\n",
    "        solu_output = self.solu_encoder(solu_src, self.solu_src_mask)\n",
    "        \n",
    "#         print(solv_output.shape)\n",
    "        \n",
    "        solv_output = torch.squeeze(solv_output, 1)\n",
    "        solu_output = torch.squeeze(solu_output, 1)\n",
    "        \n",
    "#         print(solv_output.shape)\n",
    "        \n",
    "        # shared attention layer\n",
    "        \n",
    "        H = solv_output\n",
    "        G = solu_output\n",
    "        \n",
    "        Hsize = H.size(0)\n",
    "        Gsize = G.size(0)\n",
    "        a_score = torch.zeros(Hsize, Gsize)\n",
    "        \n",
    "        for i in range(Hsize):\n",
    "            for j in range(Gsize):\n",
    "#                 print(a_score[i][j], torch.matmul(H[i],torch.t(G[j])))\n",
    "                a_score[i][j] = torch.matmul(H[i],torch.t(G[j]))\n",
    "#                 print(a_score[i][j])\n",
    "                \n",
    "        \n",
    "        a = F.softmax(a_score,1)\n",
    "        \n",
    "        P = torch.matmul(a, G)\n",
    "        Q = torch.matmul(torch.t(a), H)\n",
    "        \n",
    "        # maxpooling layer\n",
    "        u = torch.max(H, P)\n",
    "        v = torch.max(G, Q)\n",
    "        \n",
    "        inpu = torch.sum(u, dim=0)\n",
    "        inpv = torch.sum(v, dim=0)\n",
    "        \n",
    "        inp = torch.cat((inpu, inpv), 0)\n",
    "        \n",
    "        # mlp\n",
    "        x = F.relu(self.fc1(inp))\n",
    "        output = self.fc2(x)\n",
    "        \n",
    "#         print(output.shape)\n",
    "#         print(output)\n",
    "        \n",
    "        return output"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "metadata": {},
   "outputs": [],
   "source": [
    "class PositionalEncoding(nn.Module):\n",
    "\n",
    "    def __init__(self, d_model, dropout=0.1, max_len=5000):\n",
    "        super(PositionalEncoding, self).__init__()\n",
    "        self.dropout = nn.Dropout(p=dropout)\n",
    "\n",
    "        pe = torch.zeros(max_len, d_model)\n",
    "        position = torch.arange(0, max_len, dtype=torch.float).unsqueeze(1)\n",
    "        div_term = torch.exp(torch.arange(0, d_model, 2).float() * (-math.log(10000.0) / d_model))\n",
    "        pe[:, 0::2] = torch.sin(position * div_term)\n",
    "        pe[:, 1::2] = torch.cos(position * div_term)\n",
    "        pe = pe.unsqueeze(0).transpose(0, 1)\n",
    "        self.register_buffer('pe', pe)\n",
    "\n",
    "    def forward(self, x):\n",
    "        x = x + self.pe[:x.size(0), :]\n",
    "        return self.dropout(x)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 39,
   "metadata": {},
   "outputs": [],
   "source": [
    "ninp = 300 # embedding dimension\n",
    "nhid = 200 # the dimension of the feedforward network model in nn.TransformerEncoder\n",
    "nlayers = 1 # the number of nn.TransformerEncoderLayer in nn.TransformerEncoder\n",
    "nhead = 3 # the number of heads in the multiheadattention models\n",
    "dropout = 0 # the dropout value"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "TransformerModel(\n",
      "  (pos_encoder): PositionalEncoding(\n",
      "    (dropout): Dropout(p=0, inplace=False)\n",
      "  )\n",
      "  (solv_encoder): TransformerEncoder(\n",
      "    (layers): ModuleList(\n",
      "      (0): TransformerEncoderLayer(\n",
      "        (self_attn): MultiheadAttention(\n",
      "          (out_proj): Linear(in_features=300, out_features=300, bias=True)\n",
      "        )\n",
      "        (linear1): Linear(in_features=300, out_features=200, bias=True)\n",
      "        (dropout): Dropout(p=0, inplace=False)\n",
      "        (linear2): Linear(in_features=200, out_features=300, bias=True)\n",
      "        (norm1): LayerNorm((300,), eps=1e-05, elementwise_affine=True)\n",
      "        (norm2): LayerNorm((300,), eps=1e-05, elementwise_affine=True)\n",
      "        (dropout1): Dropout(p=0, inplace=False)\n",
      "        (dropout2): Dropout(p=0, inplace=False)\n",
      "      )\n",
      "    )\n",
      "  )\n",
      "  (solu_encoder): TransformerEncoder(\n",
      "    (layers): ModuleList(\n",
      "      (0): TransformerEncoderLayer(\n",
      "        (self_attn): MultiheadAttention(\n",
      "          (out_proj): Linear(in_features=300, out_features=300, bias=True)\n",
      "        )\n",
      "        (linear1): Linear(in_features=300, out_features=200, bias=True)\n",
      "        (dropout): Dropout(p=0, inplace=False)\n",
      "        (linear2): Linear(in_features=200, out_features=300, bias=True)\n",
      "        (norm1): LayerNorm((300,), eps=1e-05, elementwise_affine=True)\n",
      "        (norm2): LayerNorm((300,), eps=1e-05, elementwise_affine=True)\n",
      "        (dropout1): Dropout(p=0, inplace=False)\n",
      "        (dropout2): Dropout(p=0, inplace=False)\n",
      "      )\n",
      "    )\n",
      "  )\n",
      "  (fc1): Linear(in_features=600, out_features=300, bias=True)\n",
      "  (fc2): Linear(in_features=300, out_features=1, bias=True)\n",
      ")\n",
      "28\n",
      "torch.Size([900, 300])\n",
      "torch.Size([900])\n",
      "torch.Size([300, 300])\n",
      "torch.Size([300])\n",
      "torch.Size([200, 300])\n",
      "torch.Size([200])\n",
      "torch.Size([300, 200])\n",
      "torch.Size([300])\n",
      "torch.Size([300])\n",
      "torch.Size([300])\n",
      "torch.Size([300])\n",
      "torch.Size([300])\n",
      "torch.Size([900, 300])\n",
      "torch.Size([900])\n",
      "torch.Size([300, 300])\n",
      "torch.Size([300])\n",
      "torch.Size([200, 300])\n",
      "torch.Size([200])\n",
      "torch.Size([300, 200])\n",
      "torch.Size([300])\n",
      "torch.Size([300])\n",
      "torch.Size([300])\n",
      "torch.Size([300])\n",
      "torch.Size([300])\n",
      "torch.Size([300, 600])\n",
      "torch.Size([300])\n",
      "torch.Size([1, 300])\n",
      "torch.Size([1])\n",
      "The model has 1,146,401 trainable parameters\n"
     ]
    }
   ],
   "source": [
    "model = TransformerModel(ninp, nhead, nhid, nlayers, dropout)\n",
    "\n",
    "# PRINTING MODEL & PARAMETERS \n",
    "print(model)\n",
    "print(len(list(model.parameters())))\n",
    "for i in range(len(list(model.parameters()))):\n",
    "    print(list(model.parameters())[i].size())\n",
    "    \n",
    "def count_parameters(model):\n",
    "    return sum(p.numel() for p in model.parameters() if p.requires_grad)\n",
    "\n",
    "print(f'The model has {count_parameters(model):,} trainable parameters')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 41,
   "metadata": {},
   "outputs": [],
   "source": [
    "learning_rate = 0.000002\n",
    "nest_momentum = 0.009\n",
    "\n",
    "# Loss and optimizer\n",
    "criterion = nn.MSELoss()\n",
    "optimizer = torch.optim.SGD(model.parameters(), lr=learning_rate, momentum=nest_momentum, nesterov=True)\n",
    "scheduler = torch.optim.lr_scheduler.StepLR(optimizer, 1.0, gamma=0.95)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "TRAIN: 1705 VALIDATION: 211 TEST: 213\n",
      "Epoch [1/100], Loss: 176.3651\n",
      "Epoch [1/100], Loss: 170.1017\n",
      "Epoch [1/100], Loss: 29.9253\n",
      "Epoch [1/100], Loss: 28.8006\n",
      "Epoch [1/100], Loss: 1.9011\n",
      "Epoch [1/100], Loss: 13.9968\n",
      "Epoch [1/100], Loss: 24.4427\n",
      "Epoch [1/100], Loss: 6.6580\n",
      "Epoch [1/100], Loss: 2.0306\n",
      "Epoch [1/100], Loss: 2.7389\n",
      "Epoch [1/100], Loss: 3.0134\n",
      "Epoch [1/100], Loss: 24.8956\n",
      "Epoch [1/100], Loss: 2.0041\n",
      "Epoch [1/100], Loss: 3.1228\n",
      "Epoch [1/100], Loss: 10.9993\n",
      "Epoch [1/100], Loss: 3.8905\n",
      "Epoch [1/100], Loss: 8.5732\n",
      "Epoch [1/100], Loss: 44.7202\n",
      "Epoch [1/100], Loss: 11.6564\n",
      "Epoch [1/100], Loss: 349.0526\n",
      "Epoch [1/100], Loss: 45.8903\n",
      "Epoch [1/100], Loss: 0.0026\n",
      "Epoch [1/100], Loss: 13.8167\n",
      "Epoch [1/100], Loss: 0.7953\n",
      "Epoch [1/100], Loss: 3.0341\n",
      "Epoch [1/100], Loss: 14.0887\n",
      "Epoch [1/100], Loss: 12.8004\n",
      "Epoch [1/100], Loss: 1.5998\n",
      "Epoch [1/100], Loss: 0.5672\n",
      "Epoch [1/100], Loss: 16.6297\n",
      "Epoch [1/100], Loss: 0.2246\n",
      "Epoch [1/100], Loss: 34.7376\n",
      "Epoch [1/100], Loss: 25.3394\n",
      "Epoch [1/100], Loss: 2.6207\n",
      "Epoch [1/100], Loss: 0.0053\n",
      "Epoch [1/100], Loss: 21.3735\n",
      "Epoch [1/100], Loss: 13.7661\n",
      "Epoch [1/100], Loss: 97.5369\n",
      "Epoch [1/100], Loss: 23.9317\n",
      "Epoch [1/100], Loss: 36.4011\n",
      "Epoch [1/100], Loss: 0.0657\n",
      "Epoch [1/100], Loss: 9.9023\n",
      "Epoch [1/100], Loss: 4.3517\n",
      "Epoch [1/100], Loss: 16.5417\n",
      "Epoch [1/100], Loss: 9.0102\n",
      "Epoch [1/100], Loss: 2.0527\n",
      "Epoch [1/100], Loss: 4.6526\n",
      "Epoch [1/100], Loss: 1.4778\n",
      "Epoch [1/100], Loss: 0.0627\n",
      "Epoch [1/100], Loss: 1.4428\n",
      "Epoch [1/100], Loss: 0.8431\n",
      "Epoch [1/100], Loss: 1.1893\n",
      "Epoch [1/100], Loss: 11.9946\n",
      "Epoch [1/100], Loss: 0.1069\n",
      "Epoch [1/100], Loss: 8.0455\n",
      "Epoch [1/100], Loss: 41.1717\n",
      "Epoch [1/100], Loss: 97.1649\n",
      "Epoch [1/100], Loss: 12.8515\n",
      "Epoch [1/100], Loss: 0.7111\n",
      "Epoch [1/100], Loss: 2.9846\n",
      "Epoch [1/100], Loss: 0.9355\n",
      "Epoch [1/100], Loss: 3.2591\n",
      "Epoch [1/100], Loss: 14.0654\n",
      "Epoch [1/100], Loss: 2.8884\n",
      "Epoch [1/100], Loss: 9.4346\n",
      "Epoch [1/100], Loss: 0.5252\n",
      "Epoch [1/100], Loss: 3.1833\n",
      "Epoch [1/100], Loss: 32.0330\n",
      "Epoch [1/100], Loss: 3.9452\n",
      "Epoch [1/100], Loss: 3.5037\n",
      "Epoch [1/100], Loss: 0.0540\n",
      "Epoch [1/100], Loss: 0.0667\n",
      "Epoch [1/100], Loss: 12.7327\n",
      "Epoch [1/100], Loss: 5.6049\n",
      "Epoch [1/100], Loss: 0.2520\n",
      "Epoch [1/100], Loss: 0.1447\n",
      "Epoch [1/100], Loss: 4.4893\n",
      "Epoch [1/100], Loss: 4.5539\n",
      "Epoch [1/100], Loss: 0.3743\n",
      "Epoch [1/100], Loss: 79.2021\n",
      "Epoch [1/100], Loss: 22.4899\n",
      "Epoch [1/100], Loss: 15.7996\n",
      "Epoch [1/100], Loss: 0.0634\n",
      "Epoch [1/100], Loss: 8.9215\n",
      "Epoch [1/100], Loss: 0.5329\n",
      "Epoch [1/100], Loss: 0.0545\n",
      "Epoch [1/100], Loss: 1.8304\n",
      "Epoch [1/100], Loss: 4.3809\n",
      "Epoch [1/100], Loss: 17.5913\n",
      "Epoch [1/100], Loss: 9.8631\n",
      "Epoch [1/100], Loss: 5.9798\n",
      "Epoch [1/100], Loss: 0.3996\n",
      "Epoch [1/100], Loss: 0.3741\n",
      "Epoch [1/100], Loss: 0.3199\n",
      "Epoch [1/100], Loss: 1.4129\n",
      "Epoch [1/100], Loss: 6.6677\n",
      "Epoch [1/100], Loss: 137.6965\n",
      "Epoch [1/100], Loss: 4.9794\n",
      "Epoch [1/100], Loss: 33.1330\n",
      "Epoch [1/100], Loss: 10.5909\n",
      "Epoch [1/100], Loss: 0.0829\n",
      "Epoch [1/100], Loss: 1.6067\n",
      "Epoch [1/100], Loss: 0.1797\n",
      "Epoch [1/100], Loss: 1.3461\n",
      "Epoch [1/100], Loss: 13.8652\n",
      "Epoch [1/100], Loss: 0.1182\n",
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     ]
    },
    {
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     "output_type": "stream",
     "text": [
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    {
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     "text": [
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      "Epoch [1/100], Loss: 20.1324\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Epoch [1/100], Loss: 10.4311\n",
      "Epoch [1/100], Loss: 7.8625\n",
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      "Validation MSE: 6.5369415283203125\n",
      "Epoch [2/100], Loss: 0.0122\n",
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     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
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     ]
    },
    {
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     "output_type": "stream",
     "text": [
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      "Epoch [2/100], Loss: 0.1513\n",
      "Validation MSE: 5.2880377769470215\n",
      "Epoch [3/100], Loss: 0.0159\n",
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      "Epoch [3/100], Loss: 0.0927\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Epoch [3/100], Loss: 2.5848\n",
      "Epoch [3/100], Loss: 4.3673\n",
      "Epoch [3/100], Loss: 79.2145\n",
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    },
    {
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     "output_type": "stream",
     "text": [
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      "Epoch [3/100], Loss: 0.0916\n",
      "Validation MSE: 4.7815470695495605\n",
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      "Epoch [4/100], Loss: 0.9673\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Epoch [4/100], Loss: 1.6154\n",
      "Epoch [4/100], Loss: 6.8995\n",
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    },
    {
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     "output_type": "stream",
     "text": [
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    },
    {
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     "output_type": "stream",
     "text": [
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      "Epoch [4/100], Loss: 0.2473\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Epoch [4/100], Loss: 8.8841\n",
      "Epoch [4/100], Loss: 0.4159\n",
      "Epoch [4/100], Loss: 2.1629\n",
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      "Validation MSE: 4.461235046386719\n",
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     ]
    },
    {
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     "output_type": "stream",
     "text": [
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      "Epoch [5/100], Loss: 0.1950\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Epoch [5/100], Loss: 4.5131\n",
      "Epoch [5/100], Loss: 122.2179\n",
      "Epoch [5/100], Loss: 2.7076\n",
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      "Validation MSE: 4.039038181304932\n",
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     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
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    },
    {
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     "output_type": "stream",
     "text": [
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      "Epoch [6/100], Loss: 0.2123\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Epoch [6/100], Loss: 0.9993\n",
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      "Epoch [6/100], Loss: 0.0010\n",
      "Validation MSE: 3.8394479751586914\n",
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     ]
    },
    {
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     "output_type": "stream",
     "text": [
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    {
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     "text": [
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      "Epoch [7/100], Loss: 0.0017\n",
      "Validation MSE: 3.704817533493042\n",
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      "Epoch [8/100], Loss: 3.0428\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Epoch [8/100], Loss: 1.9830\n",
      "Epoch [8/100], Loss: 0.0449\n",
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    },
    {
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     "output_type": "stream",
     "text": [
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      "Validation MSE: 3.595027446746826\n",
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      "Epoch [9/100], Loss: 0.5849\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Epoch [9/100], Loss: 0.6910\n",
      "Epoch [9/100], Loss: 1.4590\n",
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    },
    {
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     "output_type": "stream",
     "text": [
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    {
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     "output_type": "stream",
     "text": [
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     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Epoch [9/100], Loss: 0.4266\n",
      "Epoch [9/100], Loss: 0.6768\n",
      "Epoch [9/100], Loss: 4.9020\n",
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      "Validation MSE: 3.502107858657837\n",
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      "Epoch [10/100], Loss: 4.6325\n",
      "Epoch [10/100], Loss: 0.0002\n",
      "Epoch [10/100], Loss: 0.1199\n",
      "Epoch [10/100], Loss: 0.0101\n",
      "Epoch [10/100], Loss: 2.1362\n",
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      "Epoch [10/100], Loss: 0.0256\n",
      "Epoch [10/100], Loss: 2.8622\n",
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      "Epoch [10/100], Loss: 1.4829\n",
      "Epoch [10/100], Loss: 0.9027\n"
     ]
    }
   ],
   "source": [
    "from sklearn.model_selection import KFold\n",
    "from sklearn.model_selection import train_test_split\n",
    "\n",
    "num_epochs = 100\n",
    "splits = 10\n",
    "\n",
    "best_model = model\n",
    "best_loss = float(\"inf\")\n",
    "losses = []\n",
    "\n",
    "# Training and 10 fold cross validation\n",
    "kf = KFold(n_splits = 10)\n",
    "kf.get_n_splits(sequences)\n",
    "\n",
    "for train_index, test_index in kf.split(sequences):\n",
    "    model = TransformerModel(ninp, nhead, nhid, nlayers, dropout)\n",
    "\n",
    "    # Loss and optimizer\n",
    "    criterion = nn.MSELoss()\n",
    "    optimizer = torch.optim.SGD(model.parameters(), lr=learning_rate, momentum=nest_momentum, nesterov=True)\n",
    "    scheduler = torch.optim.lr_scheduler.StepLR(optimizer, 1.0, gamma=0.95)\n",
    "    \n",
    "    seq_tr_va, seq_test = np.asarray(sequences)[train_index], np.asarray(sequences)[test_index]\n",
    "    E_tr_va, E_test = np.asarray(Gsolv)[train_index], np.asarray(Gsolv)[test_index]\n",
    "    seq_train, seq_val, E_train, E_val = train_test_split(seq_tr_va, E_tr_va, test_size=0.11)\n",
    "    \n",
    "    print(\"TRAIN:\", len(seq_train), \"VALIDATION:\", len(seq_val), \"TEST:\", len(seq_test))\n",
    "    \n",
    "    #Training\n",
    "    for epoch in range(num_epochs):   \n",
    "        model.train()\n",
    "        for i in range(len(seq_train)):\n",
    "            solute, solvent = seq_train[i]\n",
    "            energy = torch.FloatTensor([E_train[i]])\n",
    "        \n",
    "            # Forward pass\n",
    "            solvent = torch.FloatTensor(solvent)\n",
    "            solute = torch.FloatTensor(solute)\n",
    "            \n",
    "            solvent = torch.unsqueeze(solvent, 1)\n",
    "            solute = torch.unsqueeze(solute, 1)\n",
    "            \n",
    "            output = model(solvent, solute)\n",
    "#             print(output.shape)\n",
    "            loss = criterion(output, energy)\n",
    "        \n",
    "            # Backward and optimize\n",
    "            optimizer.zero_grad()\n",
    "            loss.backward()\n",
    "            optimizer.step()\n",
    "        \n",
    "            print ('Epoch [{}/{}], Loss: {:.4f}'.format(epoch+1, num_epochs, loss.item()))\n",
    "            \n",
    "        #Validation\n",
    "        model.eval()\n",
    "        outputs = []\n",
    "\n",
    "        with torch.no_grad():\n",
    "            for i in range(len(seq_val)):\n",
    "                solute, solvent = seq_val[i]\n",
    "                energy = torch.FloatTensor([E_val[i]])\n",
    "        \n",
    "                solvent = torch.FloatTensor(solvent)\n",
    "                solute = torch.FloatTensor(solute)\n",
    "            \n",
    "                solvent = torch.unsqueeze(solvent, 1)\n",
    "                solute = torch.unsqueeze(solute, 1)\n",
    "            \n",
    "                output = model(solvent, solute)\n",
    "            \n",
    "                outputs.append(output)\n",
    "                \n",
    "            val_loss = criterion(torch.squeeze(torch.FloatTensor(E_val), axis=0), torch.squeeze(torch.FloatTensor([outputs]), axis=0))\n",
    "            print('Validation MSE: {}'.format(val_loss))\n",
    "            if val_loss < best_loss:\n",
    "                best_loss = val_loss\n",
    "                best_model = model\n",
    "                \n",
    "            scheduler.step()\n",
    "            \n",
    "    #Testing\n",
    "    model.eval()\n",
    "    outputs = []\n",
    "\n",
    "    with torch.no_grad():\n",
    "        for i in range(len(seq_test)):\n",
    "            solute, solvent = seq_test[i]\n",
    "            energy = torch.FloatTensor([E_test[i]])\n",
    "        \n",
    "            solvent = torch.FloatTensor(solvent)\n",
    "            solute = torch.FloatTensor(solute)\n",
    "            \n",
    "            solvent = torch.unsqueeze(solvent, 1)\n",
    "            solute = torch.unsqueeze(solute, 1)\n",
    "            \n",
    "            output = best_model(solvent, solute)\n",
    "            \n",
    "            outputs.append(output)\n",
    "                \n",
    "        test_loss = criterion(torch.squeeze(torch.FloatTensor(E_test), axis=0), torch.squeeze(torch.FloatTensor([outputs]), axis=0))\n",
    "        print('Test MSE: {}'.format(test_loss))\n",
    "        losses.append(test_loss)\n",
    "    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "print(losses)\n",
    "\n",
    "with open('losses.txt', 'a') as f:\n",
    "    for item in losses:\n",
    "        f.write(\"%s\\n\" % item)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Save the model checkpoint\n",
    "#torch.save(model.state_dict(), 'model.ckpt')"
   ]
  }
 ],
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   "file_extension": ".py",
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