XGBOOST_new_data_predictions.ipynb

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   "source": [
    "This is the code and procedure if you want to predict with trained XGBOOST models on new data"
   ]
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   "source": [
    "!pip install rdkit-pypi\n",
    "!pip install mordred\n",
    "!pip install xgboost"
   ]
  },
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   "source": [
    "# import pandas for data wrangling\n",
    "import pandas as pd\n",
    "import numpy as np\n",
    "pd.options.mode.chained_assignment = None  # default='warn'\n",
    "\n",
    "import xgboost as xgb\n",
    "from sklearn.metrics import accuracy_score\n",
    "\n",
    "\n",
    "import matplotlib.pyplot as plt\n",
    "import seaborn as sns\n",
    "import random\n",
    "\n",
    "from xgboost import XGBRegressor\n",
    "from xgboost import plot_importance\n",
    "from sklearn.feature_selection import SelectFromModel\n",
    "from sklearn.metrics import r2_score, mean_squared_error\n",
    "from sklearn.model_selection import StratifiedKFold, cross_val_score\n",
    "\n",
    "from rdkit import Chem\n",
    "from rdkit.ML.Descriptors.MoleculeDescriptors import MolecularDescriptorCalculator\n",
    "from mordred import Calculator, descriptors\n",
    "import mordred\n",
    "# Set the seed\n",
    "seed_value = 42\n",
    "np.random.seed(seed_value)\n",
    "random.seed(seed_value)\n",
    "\n",
    "''' A workaround for a rdkit issue that sometimes occures when you calculate the descriptors due to numpy versions'''\n",
    "np.float = float    \n",
    "np.int = int   #module 'numpy' has no attribute 'int'\n",
    "np.object = object    #module 'numpy' has no attribute 'object'\n",
    "np.bool = bool    #module 'numpy' has no attribute 'bool'\n",
    "\n",
    "\n",
    "out='results/xgboost/'#'path_to/out_folder/'"
   ]
  },
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       "                     Name                      Smile  avg.exp.value(cal/cc)1/2\n",
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       "4       2-Ethyl-1-hexanol        CCCCC(CC)COÃÂ ÃÂ                       9.85\n",
       "..                    ...                        ...                       ...\n",
       "57     Succinic anhydride          C1CC(=O)OC1=OÃÂ                      15.40\n",
       "58        Tetrahydrofuran            C1CCOC1ÃÂ ÃÂ                       9.10\n",
       "59  Tetrahydronaphthalene  C1CCC2=CC=CC=C2C1ÃÂ ÃÂ                       9.60\n",
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   "source": [
    "data_path= 'data/data_from_42_filtered.csv'#'path_to/data/your_data'\n",
    "df = pd.read_csv(data_path,encoding='unicode_escape',index_col=0)\n",
    "df.reset_index(inplace=True,drop=True)\n",
    "df"
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  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Calculate the descriptors:"
   ]
  },
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    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      " 40%|████      | 25/62 [00:00<00:00, 44.54it/s]"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "/home/darja/.local/lib/python3.10/site-packages/numpy/core/fromnumeric.py:86: RuntimeWarning: overflow encountered in reduce\n",
      "  return ufunc.reduce(obj, axis, dtype, out, **passkwargs)\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "100%|██████████| 62/62 [00:00<00:00, 64.90it/s]\n"
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       "      <td>12</td>\n",
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       "      <td>33.544698</td>\n",
       "      <td>92.062600</td>\n",
       "      <td>6.137507</td>\n",
       "      <td>42</td>\n",
       "      <td>5</td>\n",
       "      <td>30.0</td>\n",
       "      <td>31.0</td>\n",
       "      <td>2.361111</td>\n",
       "      <td>1.666667</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61</th>\n",
       "      <td>4.352030</td>\n",
       "      <td>4.429961</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>7.465883</td>\n",
       "      <td>2.114908</td>\n",
       "      <td>3.975713</td>\n",
       "      <td>7.465883</td>\n",
       "      <td>1.244314</td>\n",
       "      <td>2.707505</td>\n",
       "      <td>...</td>\n",
       "      <td>7.788626</td>\n",
       "      <td>44.534727</td>\n",
       "      <td>86.036779</td>\n",
       "      <td>7.169732</td>\n",
       "      <td>26</td>\n",
       "      <td>2</td>\n",
       "      <td>26.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>2.111111</td>\n",
       "      <td>1.416667</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>62 rows × 1613 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "         ABC     ABCGG  nAcid  nBase    SpAbs_A   SpMax_A  SpDiam_A  \\\n",
       "0   2.121320  2.340100      0      0   4.472136  1.618034  3.236068   \n",
       "1   3.754314  4.057055      0      0   6.155367  1.902113  3.804226   \n",
       "2   2.828427  3.146264      0      0   5.464102  1.732051  3.464102   \n",
       "3   3.535534  3.869735      0      0   6.987918  1.801938  3.603875   \n",
       "4   5.656854  6.142781      0      0  10.565187  2.042079  4.084158   \n",
       "..       ...       ...    ...    ...        ...       ...       ...   \n",
       "57  5.168527  5.239955      0      0   8.318418  2.198691   4.11092   \n",
       "58  3.535534  3.535534      0      0   6.472136       2.0  3.618034   \n",
       "59  7.737734  6.634763      0      0  13.683239  2.302776  4.605551   \n",
       "60  5.059137  4.785854      0      0   8.720566  2.101003  4.202006   \n",
       "61  4.352030  4.429961      0      0   7.465883  2.114908  3.975713   \n",
       "\n",
       "       SpAD_A   SpMAD_A   LogEE_A  ...     SRW10     TSRW10          MW  \\\n",
       "0    4.472136  1.118034  2.155909  ...  5.509388  22.328143   54.046950   \n",
       "1    6.155367  1.025895    2.5951  ...  7.131699  29.439488   90.068080   \n",
       "2    5.464102   1.09282  2.390167  ...  6.192362  25.583106   92.039278   \n",
       "3    6.987918  1.164653   2.57983  ...  6.608001  28.105124   88.088815   \n",
       "4   10.565187   1.17391  3.008457  ...  7.884953  35.263065  130.135765   \n",
       "..        ...       ...       ...  ...       ...        ...         ...   \n",
       "57   8.318418  1.188345  2.861501  ...  8.206584  47.382536  100.016044   \n",
       "58   6.472136  1.294427  2.525424  ...  7.147559  41.004802   72.057515   \n",
       "59  13.683239  1.368324  3.249407  ...  9.066816  39.856521  132.093900   \n",
       "60   8.720566  1.245795  2.844305  ...  8.124151  33.544698   92.062600   \n",
       "61   7.465883  1.244314  2.707505  ...  7.788626  44.534727   86.036779   \n",
       "\n",
       "         AMW WPath WPol  Zagreb1  Zagreb2  mZagreb1  mZagreb2  \n",
       "0   5.404695    10    1     10.0      8.0       2.5  1.250000  \n",
       "1   5.629255    32    3     20.0     18.0  3.611111  1.583333  \n",
       "2   6.574234    20    2     14.0     12.0      2.75  1.500000  \n",
       "3   4.893823    35    3     18.0     16.0       3.0  1.750000  \n",
       "4   4.819843   104    8     32.0     32.0  4.361111  2.500000  \n",
       "..       ...   ...  ...      ...      ...       ...       ...  \n",
       "57  9.092368    41    4     32.0     34.0  2.972222  1.583333  \n",
       "58  5.542886    15    0     20.0     20.0      1.25  1.250000  \n",
       "59  6.004268   109   12     50.0     57.0  2.222222  2.277778  \n",
       "60  6.137507    42    5     30.0     31.0  2.361111  1.666667  \n",
       "61  7.169732    26    2     26.0     27.0  2.111111  1.416667  \n",
       "\n",
       "[62 rows x 1613 columns]"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "smiles=df['Smile'].tolist()\n",
    "mols = [Chem.MolFromSmiles(smile) for smile in smiles]\n",
    "\n",
    "calc = Calculator(descriptors,ignore_3D=True) \n",
    "descs = calc.pandas(mols)\n",
    "\n",
    "descs"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Choose the model (trained on 10, 30 or 50 features), select the descriptors"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 66,
   "id": "24461c15-d15f-4452-bba9-30addf08159d",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2023-10-30T13:13:39.441010Z",
     "iopub.status.busy": "2023-10-30T13:13:39.439635Z",
     "iopub.status.idle": "2023-10-30T13:13:39.455617Z",
     "shell.execute_reply": "2023-10-30T13:13:39.454939Z",
     "shell.execute_reply.started": "2023-10-30T13:13:39.440968Z"
    }
   },
   "outputs": [],
   "source": [
    "nfeats=50\n",
    "out = out + str(nfeats)+'/'"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 67,
   "id": "f5527129-b3d0-4804-b4de-57a8074ca93a",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2023-10-30T13:13:43.038394Z",
     "iopub.status.busy": "2023-10-30T13:13:43.037091Z",
     "iopub.status.idle": "2023-10-30T13:13:43.071653Z",
     "shell.execute_reply": "2023-10-30T13:13:43.070750Z",
     "shell.execute_reply.started": "2023-10-30T13:13:43.038357Z"
    }
   },
   "outputs": [],
   "source": [
    "\n",
    "D = f'trained_models/xgboost/{nfeats}/MODEL_D_XGBOOST.json'\n",
    "P = f'trained_models/xgboost/{nfeats}/MODEL_P_XGBOOST.json'\n",
    "H = f'trained_models/xgboost/{nfeats}/MODEL_H_XGBOOST.json'\n",
    "\n",
    "D_model = xgb.XGBRegressor(enable_categorical=True) #for some reason without this it doesn't work\n",
    "D_model.load_model(D)\n",
    "\n",
    "P_model = xgb.XGBRegressor(enable_categorical=True)\n",
    "P_model.load_model(P)\n",
    "\n",
    "H_model = xgb.XGBRegressor(enable_categorical=True)\n",
    "H_model.load_model(H)\n",
    "\n",
    "D_features = D_model.feature_names_in_.tolist()\n",
    "P_features = P_model.feature_names_in_.tolist()\n",
    "H_features = H_model.feature_names_in_.tolist()\n",
    "\n",
    "D_descs=descs[D_features]\n",
    "P_descs=descs[P_features]\n",
    "H_descs=descs[H_features]\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Just in case,check for errors and remove molecules if they have any errors for their descriptors"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 68,
   "id": "2b9a9bfe-a908-439b-8d40-8c4fba03f92c",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2023-10-30T13:13:44.772500Z",
     "iopub.status.busy": "2023-10-30T13:13:44.771703Z",
     "iopub.status.idle": "2023-10-30T13:13:44.776906Z",
     "shell.execute_reply": "2023-10-30T13:13:44.776071Z",
     "shell.execute_reply.started": "2023-10-30T13:13:44.772471Z"
    }
   },
   "outputs": [],
   "source": [
    "ERRS = [mordred.error.MissingValueBase,\n",
    "        mordred.error.Missing,\n",
    "        mordred.error.Error,\n",
    "        mordred.error.MultipleFragments,\n",
    "        mordred.error.Missing3DCoordinate,\n",
    "        mordred.error.Timeout]\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 69,
   "id": "42382cc8-cbdd-4f13-8cea-cbab825b0838",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2023-10-30T13:13:45.981424Z",
     "iopub.status.busy": "2023-10-30T13:13:45.980431Z",
     "iopub.status.idle": "2023-10-30T13:13:46.081264Z",
     "shell.execute_reply": "2023-10-30T13:13:46.080551Z",
     "shell.execute_reply.started": "2023-10-30T13:13:45.981385Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "11\n",
      "16\n",
      "17\n",
      "24\n",
      "39\n",
      "16\n",
      "17\n",
      "24\n",
      "11\n",
      "16\n",
      "17\n",
      "24\n",
      "[39, 11, 16, 17, 24]\n"
     ]
    }
   ],
   "source": [
    "# Function to check if a cell contains an error of specified types\n",
    "def contains_error(cell):\n",
    "    return any(isinstance(cell, error_type) for error_type in ERRS)\n",
    "\n",
    "def errors(dataframe):\n",
    "    # Iterate over rows and filter out rows with errors\n",
    "    filtered_rows = []\n",
    "    err_rows = []\n",
    "    for index, row in dataframe.iterrows():\n",
    "        if not any(row.apply(contains_error)):\n",
    "            filtered_rows.append(row)\n",
    "        else:\n",
    "            err_rows.append(index)\n",
    "            print(index)\n",
    "\n",
    "    return err_rows\n",
    "errs = list(set(errors(D_descs)+errors(P_descs)+errors(H_descs)))\n",
    "print(errs)            \n",
    "D_descs.drop(errs,inplace=True)\n",
    "P_descs.drop(errs,inplace=True)\n",
    "H_descs.drop(errs,inplace=True)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "For some reason, some descriptors are not returned as float, even though they appear to be. If that is the case, then the code wont work - so you have to do this:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 70,
   "id": "1f65243b-e8b8-4aa0-ba14-6e155ac93d88",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2023-10-30T13:13:49.679605Z",
     "iopub.status.busy": "2023-10-30T13:13:49.678537Z",
     "iopub.status.idle": "2023-10-30T13:13:49.690204Z",
     "shell.execute_reply": "2023-10-30T13:13:49.689553Z",
     "shell.execute_reply.started": "2023-10-30T13:13:49.679550Z"
    }
   },
   "outputs": [],
   "source": [
    "from pandas.api.types import is_object_dtype\n",
    "\n",
    "for col in D_descs.columns:\n",
    "    if is_object_dtype(D_descs[col]):\n",
    "        D_descs[col]=D_descs[col].astype(float)\n",
    "        \n",
    "for col in P_descs.columns:\n",
    "    if is_object_dtype(P_descs[col]):\n",
    "        P_descs[col]=P_descs[col].astype(float)\n",
    "        \n",
    "for col in H_descs.columns:\n",
    "    if is_object_dtype(H_descs[col]):\n",
    "        H_descs[col]=H_descs[col].astype(float)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 71,
   "id": "2e10c175-c3a8-445b-a9a9-331009505410",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2023-10-30T13:13:52.062094Z",
     "iopub.status.busy": "2023-10-30T13:13:52.061088Z",
     "iopub.status.idle": "2023-10-30T13:13:52.122665Z",
     "shell.execute_reply": "2023-10-30T13:13:52.121947Z",
     "shell.execute_reply.started": "2023-10-30T13:13:52.062056Z"
    }
   },
   "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>Name</th>\n",
       "      <th>Smile</th>\n",
       "      <th>avg.exp.value(cal/cc)1/2</th>\n",
       "      <th>D predicted</th>\n",
       "      <th>P predicted</th>\n",
       "      <th>H predicted</th>\n",
       "      <th>PREDICTED SOL^2</th>\n",
       "      <th>PREDICTED SOL</th>\n",
       "      <th>PREDICTED SOL (cal/cc)1/2</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>1,3- butadien</td>\n",
       "      <td>C=CC=CÃÂ ÃÂ</td>\n",
       "      <td>7.10</td>\n",
       "      <td>15.136312</td>\n",
       "      <td>2.267608</td>\n",
       "      <td>5.500339</td>\n",
       "      <td>264.503693</td>\n",
       "      <td>16.263569</td>\n",
       "      <td>7.950902</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1,3-BUTANEDIOL</td>\n",
       "      <td>CC(CCO)O</td>\n",
       "      <td>14.14</td>\n",
       "      <td>16.237263</td>\n",
       "      <td>8.501196</td>\n",
       "      <td>21.084248</td>\n",
       "      <td>780.464539</td>\n",
       "      <td>27.936796</td>\n",
       "      <td>13.657685</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>1-Chlorobutane</td>\n",
       "      <td>ÃÂ CCCCClÃÂ ÃÂ</td>\n",
       "      <td>8.44</td>\n",
       "      <td>15.783636</td>\n",
       "      <td>6.045918</td>\n",
       "      <td>2.512587</td>\n",
       "      <td>291.989380</td>\n",
       "      <td>17.087696</td>\n",
       "      <td>8.353799</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>1-Pentanol</td>\n",
       "      <td>CCCCCOÃÂ ÃÂ</td>\n",
       "      <td>10.60</td>\n",
       "      <td>15.625136</td>\n",
       "      <td>5.926874</td>\n",
       "      <td>14.453806</td>\n",
       "      <td>488.185211</td>\n",
       "      <td>22.094913</td>\n",
       "      <td>10.801718</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>2-Ethyl-1-hexanol</td>\n",
       "      <td>CCCCC(CC)COÃÂ ÃÂ</td>\n",
       "      <td>9.85</td>\n",
       "      <td>15.689551</td>\n",
       "      <td>5.207491</td>\n",
       "      <td>11.702744</td>\n",
       "      <td>410.234222</td>\n",
       "      <td>20.254240</td>\n",
       "      <td>9.901853</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>2-Ethylhexyl acrylate</td>\n",
       "      <td>CCCCC(CC)COC(=O)C=CÃÂ ÃÂ</td>\n",
       "      <td>8.64</td>\n",
       "      <td>15.510829</td>\n",
       "      <td>3.926084</td>\n",
       "      <td>4.540293</td>\n",
       "      <td>276.614197</td>\n",
       "      <td>16.631723</td>\n",
       "      <td>8.130884</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>Acetic acid</td>\n",
       "      <td>CC(=O)OÃÂ ÃÂ</td>\n",
       "      <td>10.35</td>\n",
       "      <td>15.358447</td>\n",
       "      <td>9.900420</td>\n",
       "      <td>23.988178</td>\n",
       "      <td>909.332886</td>\n",
       "      <td>30.155148</td>\n",
       "      <td>14.742188</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>Acetone</td>\n",
       "      <td>ÃÂ CC(=O)CÃÂ ÃÂ</td>\n",
       "      <td>9.77</td>\n",
       "      <td>15.481897</td>\n",
       "      <td>10.467478</td>\n",
       "      <td>5.785830</td>\n",
       "      <td>382.733063</td>\n",
       "      <td>19.563564</td>\n",
       "      <td>9.564197</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>Acetonitrile</td>\n",
       "      <td>ÃÂ CC#NÃÂ ÃÂ</td>\n",
       "      <td>11.92</td>\n",
       "      <td>15.008001</td>\n",
       "      <td>16.032125</td>\n",
       "      <td>6.816784</td>\n",
       "      <td>528.737732</td>\n",
       "      <td>22.994297</td>\n",
       "      <td>11.241406</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>Acrylic acid</td>\n",
       "      <td>C=CC(=O)O</td>\n",
       "      <td>12.30</td>\n",
       "      <td>16.439789</td>\n",
       "      <td>7.439268</td>\n",
       "      <td>12.406708</td>\n",
       "      <td>479.535767</td>\n",
       "      <td>21.898306</td>\n",
       "      <td>10.705601</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>Benzene</td>\n",
       "      <td>C1=CC=CC=C1ÃÂ ÃÂ</td>\n",
       "      <td>9.15</td>\n",
       "      <td>18.527655</td>\n",
       "      <td>0.944332</td>\n",
       "      <td>1.858678</td>\n",
       "      <td>347.620422</td>\n",
       "      <td>18.644581</td>\n",
       "      <td>9.114925</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>Chlorobenzene</td>\n",
       "      <td>C1=CC=C(C=C1)ClÃÂ</td>\n",
       "      <td>9.57</td>\n",
       "      <td>19.122616</td>\n",
       "      <td>5.825164</td>\n",
       "      <td>3.234833</td>\n",
       "      <td>410.071106</td>\n",
       "      <td>20.250212</td>\n",
       "      <td>9.899883</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>Cyclohexane</td>\n",
       "      <td>C1CCCCC1ÃÂ ÃÂ</td>\n",
       "      <td>8.18</td>\n",
       "      <td>16.802488</td>\n",
       "      <td>0.655203</td>\n",
       "      <td>0.411907</td>\n",
       "      <td>282.922577</td>\n",
       "      <td>16.820303</td>\n",
       "      <td>8.223076</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>Cyclohexanol</td>\n",
       "      <td>C1CCC(CC1)O</td>\n",
       "      <td>9.88</td>\n",
       "      <td>17.850386</td>\n",
       "      <td>5.065099</td>\n",
       "      <td>12.755102</td>\n",
       "      <td>506.984100</td>\n",
       "      <td>22.516308</td>\n",
       "      <td>11.007728</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>Cyclohexanone</td>\n",
       "      <td>ÃÂ C1CCC(=O)CC1ÃÂ</td>\n",
       "      <td>10.16</td>\n",
       "      <td>17.621803</td>\n",
       "      <td>9.391612</td>\n",
       "      <td>4.552063</td>\n",
       "      <td>419.451630</td>\n",
       "      <td>20.480518</td>\n",
       "      <td>10.012475</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>Diethyl ether</td>\n",
       "      <td>ÃÂ CCOCCÃÂ ÃÂ</td>\n",
       "      <td>7.62</td>\n",
       "      <td>15.101650</td>\n",
       "      <td>4.455783</td>\n",
       "      <td>4.916245</td>\n",
       "      <td>272.083313</td>\n",
       "      <td>16.494947</td>\n",
       "      <td>8.064017</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>Diethyl phthalate</td>\n",
       "      <td>CCOC(=O)C1=CC=CC=C1C(=O)OCCÃÂ</td>\n",
       "      <td>9.55</td>\n",
       "      <td>17.332563</td>\n",
       "      <td>8.261175</td>\n",
       "      <td>5.166020</td>\n",
       "      <td>395.352539</td>\n",
       "      <td>19.883474</td>\n",
       "      <td>9.720593</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>Di-isobutyl-ketone</td>\n",
       "      <td>CC(C)CC(=O)CC(C)CÃÂ ÃÂ</td>\n",
       "      <td>8.17</td>\n",
       "      <td>15.879932</td>\n",
       "      <td>4.977228</td>\n",
       "      <td>4.473231</td>\n",
       "      <td>296.954834</td>\n",
       "      <td>17.232378</td>\n",
       "      <td>8.424531</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>Dimethyl sulfoxide</td>\n",
       "      <td>CS(=O)CÃÂ ÃÂ</td>\n",
       "      <td>14.50</td>\n",
       "      <td>15.725895</td>\n",
       "      <td>11.613109</td>\n",
       "      <td>8.353920</td>\n",
       "      <td>451.956055</td>\n",
       "      <td>21.259258</td>\n",
       "      <td>10.393184</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>Dimethylacetamide</td>\n",
       "      <td>CC(=O)N(C)CÃÂ ÃÂ</td>\n",
       "      <td>10.80</td>\n",
       "      <td>15.622423</td>\n",
       "      <td>11.921217</td>\n",
       "      <td>7.436076</td>\n",
       "      <td>441.470764</td>\n",
       "      <td>21.011206</td>\n",
       "      <td>10.271916</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>Dimethylformamide</td>\n",
       "      <td>CN(C)C=OÃÂ ÃÂ</td>\n",
       "      <td>11.95</td>\n",
       "      <td>16.547249</td>\n",
       "      <td>14.244818</td>\n",
       "      <td>9.710443</td>\n",
       "      <td>571.018982</td>\n",
       "      <td>23.896004</td>\n",
       "      <td>11.682231</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>Ethanol</td>\n",
       "      <td>ÃÂ CCOÃÂ ÃÂ</td>\n",
       "      <td>12.92</td>\n",
       "      <td>15.123629</td>\n",
       "      <td>8.091221</td>\n",
       "      <td>15.797961</td>\n",
       "      <td>543.767578</td>\n",
       "      <td>23.318825</td>\n",
       "      <td>11.400061</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>Ethyl acrylate</td>\n",
       "      <td>CCOC(=O)C=CÃÂ</td>\n",
       "      <td>8.60</td>\n",
       "      <td>15.710545</td>\n",
       "      <td>6.015517</td>\n",
       "      <td>7.666698</td>\n",
       "      <td>341.785919</td>\n",
       "      <td>18.487453</td>\n",
       "      <td>9.038110</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>Ethyl benzene</td>\n",
       "      <td>CCC1=CC=CC=C1</td>\n",
       "      <td>8.80</td>\n",
       "      <td>17.723173</td>\n",
       "      <td>0.786485</td>\n",
       "      <td>2.198106</td>\n",
       "      <td>319.561096</td>\n",
       "      <td>17.876272</td>\n",
       "      <td>8.739317</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>Ethyl chloride</td>\n",
       "      <td>CCClÃÂ ÃÂ</td>\n",
       "      <td>8.85</td>\n",
       "      <td>15.651420</td>\n",
       "      <td>7.628766</td>\n",
       "      <td>3.679221</td>\n",
       "      <td>316.701691</td>\n",
       "      <td>17.796114</td>\n",
       "      <td>8.700129</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>Ethyl methacrylate</td>\n",
       "      <td>CCOC(=O)C(=C)C</td>\n",
       "      <td>8.35</td>\n",
       "      <td>15.593134</td>\n",
       "      <td>5.687670</td>\n",
       "      <td>6.715946</td>\n",
       "      <td>320.599365</td>\n",
       "      <td>17.905289</td>\n",
       "      <td>8.753502</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>Ethylene carbonate</td>\n",
       "      <td>C1COC(=O)O1ÃÂ ÃÂ</td>\n",
       "      <td>14.60</td>\n",
       "      <td>18.332655</td>\n",
       "      <td>17.826202</td>\n",
       "      <td>6.709711</td>\n",
       "      <td>698.879944</td>\n",
       "      <td>26.436338</td>\n",
       "      <td>12.924145</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>Formic-acid</td>\n",
       "      <td>C(=O)OÃÂ ÃÂ</td>\n",
       "      <td>12.15</td>\n",
       "      <td>14.711719</td>\n",
       "      <td>10.587580</td>\n",
       "      <td>23.364384</td>\n",
       "      <td>874.425903</td>\n",
       "      <td>29.570694</td>\n",
       "      <td>14.456462</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>Furfuryl alcohol</td>\n",
       "      <td>C1=COC(=C1)COÃÂ ÃÂ</td>\n",
       "      <td>12.50</td>\n",
       "      <td>18.907984</td>\n",
       "      <td>9.530482</td>\n",
       "      <td>13.772002</td>\n",
       "      <td>638.009949</td>\n",
       "      <td>25.258860</td>\n",
       "      <td>12.348501</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>gamma-Butyrolactone</td>\n",
       "      <td>C1CC(=O)OC1ÃÂ</td>\n",
       "      <td>12.74</td>\n",
       "      <td>17.863821</td>\n",
       "      <td>14.052458</td>\n",
       "      <td>8.283909</td>\n",
       "      <td>585.210815</td>\n",
       "      <td>24.191132</td>\n",
       "      <td>11.826512</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>Glycerol</td>\n",
       "      <td>C(C(CO)O)OÃÂ</td>\n",
       "      <td>15.50</td>\n",
       "      <td>17.275892</td>\n",
       "      <td>11.656226</td>\n",
       "      <td>28.992542</td>\n",
       "      <td>1274.891602</td>\n",
       "      <td>35.705624</td>\n",
       "      <td>17.455694</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>Hexane</td>\n",
       "      <td>CCCCCCÃÂ</td>\n",
       "      <td>7.24</td>\n",
       "      <td>14.451357</td>\n",
       "      <td>0.500000</td>\n",
       "      <td>0.410428</td>\n",
       "      <td>209.260178</td>\n",
       "      <td>14.465828</td>\n",
       "      <td>7.072025</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>Maleic anhydride</td>\n",
       "      <td>C1=CC(=O)OC1=OÃÂ ÃÂ</td>\n",
       "      <td>13.60</td>\n",
       "      <td>19.158379</td>\n",
       "      <td>18.329613</td>\n",
       "      <td>10.579191</td>\n",
       "      <td>814.937500</td>\n",
       "      <td>28.547110</td>\n",
       "      <td>13.956055</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>Malononitrile</td>\n",
       "      <td>C(C#N)C#NÃÂ ÃÂ</td>\n",
       "      <td>15.10</td>\n",
       "      <td>16.689367</td>\n",
       "      <td>17.213140</td>\n",
       "      <td>7.775998</td>\n",
       "      <td>635.293274</td>\n",
       "      <td>25.205025</td>\n",
       "      <td>12.322183</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>Methacrylic acid</td>\n",
       "      <td>CC(=C)C(=O)OÃÂ ÃÂ</td>\n",
       "      <td>11.20</td>\n",
       "      <td>16.171659</td>\n",
       "      <td>7.012710</td>\n",
       "      <td>11.844543</td>\n",
       "      <td>450.993896</td>\n",
       "      <td>21.236616</td>\n",
       "      <td>10.382114</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>Methyl formamide</td>\n",
       "      <td>CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\\CCO)/SSCC2CCCO2...</td>\n",
       "      <td>15.75</td>\n",
       "      <td>17.972054</td>\n",
       "      <td>7.022248</td>\n",
       "      <td>10.582343</td>\n",
       "      <td>484.292694</td>\n",
       "      <td>22.006651</td>\n",
       "      <td>10.758568</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>Methyl methacrylate</td>\n",
       "      <td>CC(=C)C(=O)OCÃÂ ÃÂ</td>\n",
       "      <td>8.91</td>\n",
       "      <td>15.710545</td>\n",
       "      <td>6.741739</td>\n",
       "      <td>7.491889</td>\n",
       "      <td>348.400665</td>\n",
       "      <td>18.665495</td>\n",
       "      <td>9.125150</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>Methyl-ethyl-ketone</td>\n",
       "      <td>CCC(=O)CÃÂ ÃÂ</td>\n",
       "      <td>9.27</td>\n",
       "      <td>15.574705</td>\n",
       "      <td>9.549007</td>\n",
       "      <td>4.684035</td>\n",
       "      <td>355.695160</td>\n",
       "      <td>18.859882</td>\n",
       "      <td>9.220181</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>Methyl-isobutyl-ketone</td>\n",
       "      <td>CC(C)CC(=O)CÃÂ ÃÂ</td>\n",
       "      <td>8.57</td>\n",
       "      <td>15.689285</td>\n",
       "      <td>7.220693</td>\n",
       "      <td>4.651923</td>\n",
       "      <td>319.932465</td>\n",
       "      <td>17.886656</td>\n",
       "      <td>8.744392</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>N,N-Dimethylacrylamide</td>\n",
       "      <td>CN(C)C(=O)C=CÃÂ ÃÂ</td>\n",
       "      <td>10.80</td>\n",
       "      <td>15.720427</td>\n",
       "      <td>13.082963</td>\n",
       "      <td>7.394744</td>\n",
       "      <td>472.977966</td>\n",
       "      <td>21.748056</td>\n",
       "      <td>10.632147</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>n-Butanol</td>\n",
       "      <td>CCCCOÃÂ ÃÂ</td>\n",
       "      <td>11.30</td>\n",
       "      <td>15.437199</td>\n",
       "      <td>6.537935</td>\n",
       "      <td>15.393456</td>\n",
       "      <td>518.010193</td>\n",
       "      <td>22.759838</td>\n",
       "      <td>11.126784</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>n-Butyl acrylate</td>\n",
       "      <td>CCCCOC(=O)C=CÃÂ ÃÂ</td>\n",
       "      <td>8.68</td>\n",
       "      <td>15.678865</td>\n",
       "      <td>5.422831</td>\n",
       "      <td>5.538596</td>\n",
       "      <td>305.909973</td>\n",
       "      <td>17.490282</td>\n",
       "      <td>8.550614</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>n-Butyl methacrylate</td>\n",
       "      <td>CCCCOC(=O)C(=C)CÃÂ ÃÂ</td>\n",
       "      <td>8.20</td>\n",
       "      <td>15.572628</td>\n",
       "      <td>4.668458</td>\n",
       "      <td>5.971109</td>\n",
       "      <td>299.955383</td>\n",
       "      <td>17.319220</td>\n",
       "      <td>8.466986</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>Neopentane</td>\n",
       "      <td>CC(C)(C)CÃÂ ÃÂ</td>\n",
       "      <td>6.30</td>\n",
       "      <td>13.743767</td>\n",
       "      <td>0.634816</td>\n",
       "      <td>0.475816</td>\n",
       "      <td>189.520508</td>\n",
       "      <td>13.766644</td>\n",
       "      <td>6.730210</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>N-Methylpyrrolidinone</td>\n",
       "      <td>CN1CCCC1=OÃÂ ÃÂ</td>\n",
       "      <td>11.30</td>\n",
       "      <td>18.115820</td>\n",
       "      <td>12.472983</td>\n",
       "      <td>7.074144</td>\n",
       "      <td>533.801758</td>\n",
       "      <td>23.104151</td>\n",
       "      <td>11.295112</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>n-Propanol</td>\n",
       "      <td>CCCOÃÂ ÃÂ</td>\n",
       "      <td>11.97</td>\n",
       "      <td>15.429585</td>\n",
       "      <td>7.500760</td>\n",
       "      <td>17.130302</td>\n",
       "      <td>587.780762</td>\n",
       "      <td>24.244190</td>\n",
       "      <td>11.852451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>o-Dichlorobenzene</td>\n",
       "      <td>C1=CC=C(C(=C1)Cl)ClÃÂ ÃÂ</td>\n",
       "      <td>9.98</td>\n",
       "      <td>19.618895</td>\n",
       "      <td>6.635917</td>\n",
       "      <td>3.152642</td>\n",
       "      <td>438.875580</td>\n",
       "      <td>20.949358</td>\n",
       "      <td>10.241680</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>Propiolactone</td>\n",
       "      <td>C1COC1=OÃÂ</td>\n",
       "      <td>13.30</td>\n",
       "      <td>17.698769</td>\n",
       "      <td>12.755365</td>\n",
       "      <td>9.006462</td>\n",
       "      <td>557.062073</td>\n",
       "      <td>23.602163</td>\n",
       "      <td>11.538579</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>Propionic acid</td>\n",
       "      <td>CCC(=O)OÃÂ ÃÂ</td>\n",
       "      <td>10.16</td>\n",
       "      <td>15.437390</td>\n",
       "      <td>6.405415</td>\n",
       "      <td>13.391299</td>\n",
       "      <td>458.669250</td>\n",
       "      <td>21.416565</td>\n",
       "      <td>10.470088</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>Propionitrile</td>\n",
       "      <td>CCC#NÃÂ ÃÂ</td>\n",
       "      <td>10.73</td>\n",
       "      <td>15.612251</td>\n",
       "      <td>13.772783</td>\n",
       "      <td>6.895993</td>\n",
       "      <td>480.986664</td>\n",
       "      <td>21.931408</td>\n",
       "      <td>10.721784</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>Propylene carbonate</td>\n",
       "      <td>CC1COC(=O)O1ÃÂ ÃÂ</td>\n",
       "      <td>13.30</td>\n",
       "      <td>18.994328</td>\n",
       "      <td>16.871727</td>\n",
       "      <td>5.484141</td>\n",
       "      <td>675.515503</td>\n",
       "      <td>25.990681</td>\n",
       "      <td>12.706272</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>Styrene</td>\n",
       "      <td>ÃÂ C=CC1=CC=CC=C1ÃÂ ÃÂ</td>\n",
       "      <td>9.30</td>\n",
       "      <td>18.851669</td>\n",
       "      <td>1.082575</td>\n",
       "      <td>3.269592</td>\n",
       "      <td>367.247620</td>\n",
       "      <td>19.163706</td>\n",
       "      <td>9.368714</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>Succinic anhydride</td>\n",
       "      <td>C1CC(=O)OC1=OÃÂ</td>\n",
       "      <td>15.40</td>\n",
       "      <td>18.567724</td>\n",
       "      <td>18.457642</td>\n",
       "      <td>10.706326</td>\n",
       "      <td>800.070374</td>\n",
       "      <td>28.285515</td>\n",
       "      <td>13.828166</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>Tetrahydrofuran</td>\n",
       "      <td>C1CCOC1ÃÂ ÃÂ</td>\n",
       "      <td>9.10</td>\n",
       "      <td>16.987095</td>\n",
       "      <td>5.184711</td>\n",
       "      <td>6.752239</td>\n",
       "      <td>361.035370</td>\n",
       "      <td>19.000931</td>\n",
       "      <td>9.289137</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>Tetrahydronaphthalene</td>\n",
       "      <td>C1CCC2=CC=CC=C2C1ÃÂ ÃÂ</td>\n",
       "      <td>9.60</td>\n",
       "      <td>18.961147</td>\n",
       "      <td>1.697030</td>\n",
       "      <td>1.029377</td>\n",
       "      <td>363.464630</td>\n",
       "      <td>19.064749</td>\n",
       "      <td>9.320336</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>60</th>\n",
       "      <td>Toluene</td>\n",
       "      <td>CC1=CC=CC=C1ÃÂ ÃÂ</td>\n",
       "      <td>8.94</td>\n",
       "      <td>17.994112</td>\n",
       "      <td>1.100550</td>\n",
       "      <td>2.770548</td>\n",
       "      <td>332.675201</td>\n",
       "      <td>18.239386</td>\n",
       "      <td>8.916835</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61</th>\n",
       "      <td>y-Butyrolactone</td>\n",
       "      <td>C1CC(=O)OC1ÃÂ ÃÂ</td>\n",
       "      <td>12.79</td>\n",
       "      <td>17.863821</td>\n",
       "      <td>14.052458</td>\n",
       "      <td>8.283909</td>\n",
       "      <td>585.210815</td>\n",
       "      <td>24.191132</td>\n",
       "      <td>11.826512</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                      Name                                              Smile  \\\n",
       "0            1,3- butadien                                     C=CC=CÃÂ ÃÂ    \n",
       "1           1,3-BUTANEDIOL                                           CC(CCO)O   \n",
       "2           1-Chlorobutane                                 ÃÂ CCCCClÃÂ ÃÂ    \n",
       "3               1-Pentanol                                     CCCCCOÃÂ ÃÂ    \n",
       "4        2-Ethyl-1-hexanol                                CCCCC(CC)COÃÂ ÃÂ    \n",
       "5    2-Ethylhexyl acrylate                        CCCCC(CC)COC(=O)C=CÃÂ ÃÂ    \n",
       "6              Acetic acid                                    CC(=O)OÃÂ ÃÂ    \n",
       "7                  Acetone                                ÃÂ CC(=O)CÃÂ ÃÂ    \n",
       "8             Acetonitrile                                   ÃÂ CC#NÃÂ ÃÂ    \n",
       "9             Acrylic acid                                          C=CC(=O)O   \n",
       "10                 Benzene                                C1=CC=CC=C1ÃÂ ÃÂ    \n",
       "12           Chlorobenzene                                C1=CC=C(C=C1)ClÃÂ    \n",
       "13             Cyclohexane                                   C1CCCCC1ÃÂ ÃÂ    \n",
       "14            Cyclohexanol                                        C1CCC(CC1)O   \n",
       "15           Cyclohexanone                               ÃÂ C1CCC(=O)CC1ÃÂ    \n",
       "18           Diethyl ether                                  ÃÂ CCOCCÃÂ ÃÂ    \n",
       "19       Diethyl phthalate                    CCOC(=O)C1=CC=CC=C1C(=O)OCCÃÂ    \n",
       "20      Di-isobutyl-ketone                          CC(C)CC(=O)CC(C)CÃÂ ÃÂ    \n",
       "21      Dimethyl sulfoxide                                    CS(=O)CÃÂ ÃÂ    \n",
       "22       Dimethylacetamide                                CC(=O)N(C)CÃÂ ÃÂ    \n",
       "23       Dimethylformamide                                   CN(C)C=OÃÂ ÃÂ    \n",
       "25                 Ethanol                                    ÃÂ CCOÃÂ ÃÂ    \n",
       "26          Ethyl acrylate                                    CCOC(=O)C=CÃÂ    \n",
       "27           Ethyl benzene                                      CCC1=CC=CC=C1   \n",
       "28          Ethyl chloride                                       CCClÃÂ ÃÂ    \n",
       "29      Ethyl methacrylate                                     CCOC(=O)C(=C)C   \n",
       "30      Ethylene carbonate                                C1COC(=O)O1ÃÂ ÃÂ    \n",
       "31             Formic-acid                                     C(=O)OÃÂ ÃÂ    \n",
       "32        Furfuryl alcohol                              C1=COC(=C1)COÃÂ ÃÂ    \n",
       "33     gamma-Butyrolactone                                    C1CC(=O)OC1ÃÂ    \n",
       "34                Glycerol                                     C(C(CO)O)OÃÂ    \n",
       "35                  Hexane                                         CCCCCCÃÂ    \n",
       "36        Maleic anhydride                             C1=CC(=O)OC1=OÃÂ ÃÂ    \n",
       "37           Malononitrile                                  C(C#N)C#NÃÂ ÃÂ    \n",
       "38        Methacrylic acid                               CC(=C)C(=O)OÃÂ ÃÂ    \n",
       "40        Methyl formamide  CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\\CCO)/SSCC2CCCO2...   \n",
       "41     Methyl methacrylate                              CC(=C)C(=O)OCÃÂ ÃÂ    \n",
       "42     Methyl-ethyl-ketone                                   CCC(=O)CÃÂ ÃÂ    \n",
       "43  Methyl-isobutyl-ketone                               CC(C)CC(=O)CÃÂ ÃÂ    \n",
       "44  N,N-Dimethylacrylamide                              CN(C)C(=O)C=CÃÂ ÃÂ    \n",
       "45               n-Butanol                                      CCCCOÃÂ ÃÂ    \n",
       "46        n-Butyl acrylate                              CCCCOC(=O)C=CÃÂ ÃÂ    \n",
       "47    n-Butyl methacrylate                           CCCCOC(=O)C(=C)CÃÂ ÃÂ    \n",
       "48              Neopentane                                  CC(C)(C)CÃÂ ÃÂ    \n",
       "49   N-Methylpyrrolidinone                                 CN1CCCC1=OÃÂ ÃÂ    \n",
       "50              n-Propanol                                       CCCOÃÂ ÃÂ    \n",
       "51       o-Dichlorobenzene                        C1=CC=C(C(=C1)Cl)ClÃÂ ÃÂ    \n",
       "52           Propiolactone                                       C1COC1=OÃÂ    \n",
       "53          Propionic acid                                   CCC(=O)OÃÂ ÃÂ    \n",
       "54           Propionitrile                                      CCC#NÃÂ ÃÂ    \n",
       "55     Propylene carbonate                               CC1COC(=O)O1ÃÂ ÃÂ    \n",
       "56                 Styrene                         ÃÂ C=CC1=CC=CC=C1ÃÂ ÃÂ    \n",
       "57      Succinic anhydride                                  C1CC(=O)OC1=OÃÂ    \n",
       "58         Tetrahydrofuran                                    C1CCOC1ÃÂ ÃÂ    \n",
       "59   Tetrahydronaphthalene                          C1CCC2=CC=CC=C2C1ÃÂ ÃÂ    \n",
       "60                 Toluene                               CC1=CC=CC=C1ÃÂ ÃÂ    \n",
       "61         y-Butyrolactone                                C1CC(=O)OC1ÃÂ ÃÂ    \n",
       "\n",
       "    avg.exp.value(cal/cc)1/2  D predicted  P predicted  H predicted  \\\n",
       "0                       7.10    15.136312     2.267608     5.500339   \n",
       "1                      14.14    16.237263     8.501196    21.084248   \n",
       "2                       8.44    15.783636     6.045918     2.512587   \n",
       "3                      10.60    15.625136     5.926874    14.453806   \n",
       "4                       9.85    15.689551     5.207491    11.702744   \n",
       "5                       8.64    15.510829     3.926084     4.540293   \n",
       "6                      10.35    15.358447     9.900420    23.988178   \n",
       "7                       9.77    15.481897    10.467478     5.785830   \n",
       "8                      11.92    15.008001    16.032125     6.816784   \n",
       "9                      12.30    16.439789     7.439268    12.406708   \n",
       "10                      9.15    18.527655     0.944332     1.858678   \n",
       "12                      9.57    19.122616     5.825164     3.234833   \n",
       "13                      8.18    16.802488     0.655203     0.411907   \n",
       "14                      9.88    17.850386     5.065099    12.755102   \n",
       "15                     10.16    17.621803     9.391612     4.552063   \n",
       "18                      7.62    15.101650     4.455783     4.916245   \n",
       "19                      9.55    17.332563     8.261175     5.166020   \n",
       "20                      8.17    15.879932     4.977228     4.473231   \n",
       "21                     14.50    15.725895    11.613109     8.353920   \n",
       "22                     10.80    15.622423    11.921217     7.436076   \n",
       "23                     11.95    16.547249    14.244818     9.710443   \n",
       "25                     12.92    15.123629     8.091221    15.797961   \n",
       "26                      8.60    15.710545     6.015517     7.666698   \n",
       "27                      8.80    17.723173     0.786485     2.198106   \n",
       "28                      8.85    15.651420     7.628766     3.679221   \n",
       "29                      8.35    15.593134     5.687670     6.715946   \n",
       "30                     14.60    18.332655    17.826202     6.709711   \n",
       "31                     12.15    14.711719    10.587580    23.364384   \n",
       "32                     12.50    18.907984     9.530482    13.772002   \n",
       "33                     12.74    17.863821    14.052458     8.283909   \n",
       "34                     15.50    17.275892    11.656226    28.992542   \n",
       "35                      7.24    14.451357     0.500000     0.410428   \n",
       "36                     13.60    19.158379    18.329613    10.579191   \n",
       "37                     15.10    16.689367    17.213140     7.775998   \n",
       "38                     11.20    16.171659     7.012710    11.844543   \n",
       "40                     15.75    17.972054     7.022248    10.582343   \n",
       "41                      8.91    15.710545     6.741739     7.491889   \n",
       "42                      9.27    15.574705     9.549007     4.684035   \n",
       "43                      8.57    15.689285     7.220693     4.651923   \n",
       "44                     10.80    15.720427    13.082963     7.394744   \n",
       "45                     11.30    15.437199     6.537935    15.393456   \n",
       "46                      8.68    15.678865     5.422831     5.538596   \n",
       "47                      8.20    15.572628     4.668458     5.971109   \n",
       "48                      6.30    13.743767     0.634816     0.475816   \n",
       "49                     11.30    18.115820    12.472983     7.074144   \n",
       "50                     11.97    15.429585     7.500760    17.130302   \n",
       "51                      9.98    19.618895     6.635917     3.152642   \n",
       "52                     13.30    17.698769    12.755365     9.006462   \n",
       "53                     10.16    15.437390     6.405415    13.391299   \n",
       "54                     10.73    15.612251    13.772783     6.895993   \n",
       "55                     13.30    18.994328    16.871727     5.484141   \n",
       "56                      9.30    18.851669     1.082575     3.269592   \n",
       "57                     15.40    18.567724    18.457642    10.706326   \n",
       "58                      9.10    16.987095     5.184711     6.752239   \n",
       "59                      9.60    18.961147     1.697030     1.029377   \n",
       "60                      8.94    17.994112     1.100550     2.770548   \n",
       "61                     12.79    17.863821    14.052458     8.283909   \n",
       "\n",
       "    PREDICTED SOL^2  PREDICTED SOL  PREDICTED SOL (cal/cc)1/2  \n",
       "0        264.503693      16.263569                   7.950902  \n",
       "1        780.464539      27.936796                  13.657685  \n",
       "2        291.989380      17.087696                   8.353799  \n",
       "3        488.185211      22.094913                  10.801718  \n",
       "4        410.234222      20.254240                   9.901853  \n",
       "5        276.614197      16.631723                   8.130884  \n",
       "6        909.332886      30.155148                  14.742188  \n",
       "7        382.733063      19.563564                   9.564197  \n",
       "8        528.737732      22.994297                  11.241406  \n",
       "9        479.535767      21.898306                  10.705601  \n",
       "10       347.620422      18.644581                   9.114925  \n",
       "12       410.071106      20.250212                   9.899883  \n",
       "13       282.922577      16.820303                   8.223076  \n",
       "14       506.984100      22.516308                  11.007728  \n",
       "15       419.451630      20.480518                  10.012475  \n",
       "18       272.083313      16.494947                   8.064017  \n",
       "19       395.352539      19.883474                   9.720593  \n",
       "20       296.954834      17.232378                   8.424531  \n",
       "21       451.956055      21.259258                  10.393184  \n",
       "22       441.470764      21.011206                  10.271916  \n",
       "23       571.018982      23.896004                  11.682231  \n",
       "25       543.767578      23.318825                  11.400061  \n",
       "26       341.785919      18.487453                   9.038110  \n",
       "27       319.561096      17.876272                   8.739317  \n",
       "28       316.701691      17.796114                   8.700129  \n",
       "29       320.599365      17.905289                   8.753502  \n",
       "30       698.879944      26.436338                  12.924145  \n",
       "31       874.425903      29.570694                  14.456462  \n",
       "32       638.009949      25.258860                  12.348501  \n",
       "33       585.210815      24.191132                  11.826512  \n",
       "34      1274.891602      35.705624                  17.455694  \n",
       "35       209.260178      14.465828                   7.072025  \n",
       "36       814.937500      28.547110                  13.956055  \n",
       "37       635.293274      25.205025                  12.322183  \n",
       "38       450.993896      21.236616                  10.382114  \n",
       "40       484.292694      22.006651                  10.758568  \n",
       "41       348.400665      18.665495                   9.125150  \n",
       "42       355.695160      18.859882                   9.220181  \n",
       "43       319.932465      17.886656                   8.744392  \n",
       "44       472.977966      21.748056                  10.632147  \n",
       "45       518.010193      22.759838                  11.126784  \n",
       "46       305.909973      17.490282                   8.550614  \n",
       "47       299.955383      17.319220                   8.466986  \n",
       "48       189.520508      13.766644                   6.730210  \n",
       "49       533.801758      23.104151                  11.295112  \n",
       "50       587.780762      24.244190                  11.852451  \n",
       "51       438.875580      20.949358                  10.241680  \n",
       "52       557.062073      23.602163                  11.538579  \n",
       "53       458.669250      21.416565                  10.470088  \n",
       "54       480.986664      21.931408                  10.721784  \n",
       "55       675.515503      25.990681                  12.706272  \n",
       "56       367.247620      19.163706                   9.368714  \n",
       "57       800.070374      28.285515                  13.828166  \n",
       "58       361.035370      19.000931                   9.289137  \n",
       "59       363.464630      19.064749                   9.320336  \n",
       "60       332.675201      18.239386                   8.916835  \n",
       "61       585.210815      24.191132                  11.826512  "
      ]
     },
     "execution_count": 71,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "if len(errs)>0:\n",
    "    df.drop(errs,inplace=True)\n",
    "\n",
    "y_D = D_model.predict(D_descs)\n",
    "y_P = P_model.predict(P_descs)\n",
    "y_H = H_model.predict(H_descs)\n",
    "\n",
    "df['D predicted'] = y_D\n",
    "df['P predicted'] = y_P\n",
    "df['H predicted'] = y_H\n",
    "\n",
    "df['PREDICTED SOL^2'] = y_D**2+y_P**2+y_H**2\n",
    "df['PREDICTED SOL'] = np.sqrt(df['PREDICTED SOL^2'])\n",
    "#for ref 42 data:\n",
    "#df['PREDICTED SOL (cal/cc)1/2'] = df['PREDICTED SOL']/2.0455\n",
    "df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 72,
   "id": "bd080b70-f762-4712-bcc7-cab693f10805",
   "metadata": {
    "execution": {
     "iopub.execute_input": "2023-10-30T13:13:55.783695Z",
     "iopub.status.busy": "2023-10-30T13:13:55.782907Z",
     "iopub.status.idle": "2023-10-30T13:13:55.798659Z",
     "shell.execute_reply": "2023-10-30T13:13:55.798011Z",
     "shell.execute_reply.started": "2023-10-30T13:13:55.783666Z"
    }
   },
   "outputs": [],
   "source": [
    "#Save the prediction data\n",
    "df.to_csv(out+'data_from_42_filtered_results.csv')\n",
    "df.to_excel(out+'data_from_42_filtered_results.xlsx')"
   ]
  }
 ],
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