01_ Data Collection.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "1ecc2c9f",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Requirement already satisfied: chembl_webresource_client in c:\\users\\ngkha\\anaconda3\\envs\\my-rdkit-env\\lib\\site-packages (0.10.7)\n",
      "Requirement already satisfied: easydict in c:\\users\\ngkha\\anaconda3\\envs\\my-rdkit-env\\lib\\site-packages (from chembl_webresource_client) (1.9)\n",
      "Requirement already satisfied: requests>=2.18.4 in c:\\users\\ngkha\\anaconda3\\envs\\my-rdkit-env\\lib\\site-packages (from chembl_webresource_client) (2.26.0)\n",
      "Requirement already satisfied: requests-cache~=0.7.0 in c:\\users\\ngkha\\anaconda3\\envs\\my-rdkit-env\\lib\\site-packages (from chembl_webresource_client) (0.7.1)\n",
      "Requirement already satisfied: urllib3 in c:\\users\\ngkha\\anaconda3\\envs\\my-rdkit-env\\lib\\site-packages (from chembl_webresource_client) (1.26.6)\n",
      "Requirement already satisfied: certifi>=2017.4.17 in c:\\users\\ngkha\\anaconda3\\envs\\my-rdkit-env\\lib\\site-packages (from requests>=2.18.4->chembl_webresource_client) (2021.5.30)\n",
      "Requirement already satisfied: charset-normalizer~=2.0.0 in c:\\users\\ngkha\\anaconda3\\envs\\my-rdkit-env\\lib\\site-packages (from requests>=2.18.4->chembl_webresource_client) (2.0.3)\n",
      "Requirement already satisfied: idna<4,>=2.5 in c:\\users\\ngkha\\anaconda3\\envs\\my-rdkit-env\\lib\\site-packages (from requests>=2.18.4->chembl_webresource_client) (3.2)\n",
      "Requirement already satisfied: attrs<22.0,>=21.2 in c:\\users\\ngkha\\anaconda3\\envs\\my-rdkit-env\\lib\\site-packages (from requests-cache~=0.7.0->chembl_webresource_client) (21.2.0)\n",
      "Requirement already satisfied: pyyaml>=5.4 in c:\\users\\ngkha\\anaconda3\\envs\\my-rdkit-env\\lib\\site-packages (from requests-cache~=0.7.0->chembl_webresource_client) (5.4.1)\n",
      "Requirement already satisfied: url-normalize<2.0,>=1.4 in c:\\users\\ngkha\\anaconda3\\envs\\my-rdkit-env\\lib\\site-packages (from requests-cache~=0.7.0->chembl_webresource_client) (1.4.3)\n",
      "Requirement already satisfied: itsdangerous>=2.0.1 in c:\\users\\ngkha\\anaconda3\\envs\\my-rdkit-env\\lib\\site-packages (from requests-cache~=0.7.0->chembl_webresource_client) (2.0.1)\n",
      "Requirement already satisfied: six in c:\\users\\ngkha\\anaconda3\\envs\\my-rdkit-env\\lib\\site-packages (from url-normalize<2.0,>=1.4->requests-cache~=0.7.0->chembl_webresource_client) (1.16.0)\n"
     ]
    }
   ],
   "source": [
    "! pip install chembl_webresource_client"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "26f6c1b8",
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd\n",
    "from chembl_webresource_client.new_client import new_client"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "da80088a",
   "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>cross_references</th>\n",
       "      <th>organism</th>\n",
       "      <th>pref_name</th>\n",
       "      <th>score</th>\n",
       "      <th>species_group_flag</th>\n",
       "      <th>target_chembl_id</th>\n",
       "      <th>target_components</th>\n",
       "      <th>target_type</th>\n",
       "      <th>tax_id</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>[{'xref_id': 'P22303', 'xref_name': None, 'xre...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>27.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL220</td>\n",
       "      <td>[{'accession': 'P22303', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>9606</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>[]</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Cholinesterases; ACHE &amp; BCHE</td>\n",
       "      <td>27.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2095233</td>\n",
       "      <td>[{'accession': 'P06276', 'component_descriptio...</td>\n",
       "      <td>SELECTIVITY GROUP</td>\n",
       "      <td>9606</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>[]</td>\n",
       "      <td>Drosophila melanogaster</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>17.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2242744</td>\n",
       "      <td>[{'accession': 'P07140', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>7227</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>[{'xref_id': 'P04058', 'xref_name': None, 'xre...</td>\n",
       "      <td>Torpedo californica</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>15.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL4780</td>\n",
       "      <td>[{'accession': 'P04058', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>7787</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>[{'xref_id': 'P21836', 'xref_name': None, 'xre...</td>\n",
       "      <td>Mus musculus</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>15.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL3198</td>\n",
       "      <td>[{'accession': 'P21836', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>10090</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>[{'xref_id': 'P37136', 'xref_name': None, 'xre...</td>\n",
       "      <td>Rattus norvegicus</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>15.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL3199</td>\n",
       "      <td>[{'accession': 'P37136', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>10116</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>[{'xref_id': 'O42275', 'xref_name': None, 'xre...</td>\n",
       "      <td>Electrophorus electricus</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>15.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL4078</td>\n",
       "      <td>[{'accession': 'O42275', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>8005</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>[{'xref_id': 'P23795', 'xref_name': None, 'xre...</td>\n",
       "      <td>Bos taurus</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>15.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL4768</td>\n",
       "      <td>[{'accession': 'P23795', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>9913</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>[]</td>\n",
       "      <td>Anopheles gambiae</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>15.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2046266</td>\n",
       "      <td>[{'accession': 'Q869C3', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>7165</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>[]</td>\n",
       "      <td>Bemisia tabaci</td>\n",
       "      <td>AChE2</td>\n",
       "      <td>15.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2366409</td>\n",
       "      <td>[{'accession': 'B3SST5', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>7038</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>[]</td>\n",
       "      <td>Leptinotarsa decemlineata</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>15.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2366490</td>\n",
       "      <td>[{'accession': 'Q27677', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>7539</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>[]</td>\n",
       "      <td>Nephotettix cincticeps</td>\n",
       "      <td>Ace-orthologous acetylcholinesterase</td>\n",
       "      <td>15.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2366514</td>\n",
       "      <td>[{'accession': 'Q9NJH6', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>94400</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>[]</td>\n",
       "      <td>Gallus gallus</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>15.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL3227914</td>\n",
       "      <td>[{'accession': 'P36196', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>9031</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>[]</td>\n",
       "      <td>Danio rerio</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>15.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL3308995</td>\n",
       "      <td>[{'accession': 'Q9DDE3', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>7955</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>[]</td>\n",
       "      <td>Aedes aegypti</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>15.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL4295607</td>\n",
       "      <td>[{'accession': 'Q6A2E2', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>7159</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>[{'xref_id': 'Q95P20', 'xref_name': None, 'xre...</td>\n",
       "      <td>Musca domestica</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>14.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL5752</td>\n",
       "      <td>[{'accession': 'Q95P20', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>7370</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>[]</td>\n",
       "      <td>Plutella xylostella</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>14.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2242729</td>\n",
       "      <td>[{'accession': 'Q8MZM0', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>51655</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>[]</td>\n",
       "      <td>Musca domestica</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>14.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2242743</td>\n",
       "      <td>[{'accession': 'Q7YWJ9', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>7370</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>[]</td>\n",
       "      <td>Pediculus humanus capitis</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>14.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2362988</td>\n",
       "      <td>[{'accession': 'A2PZ98', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>121226</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>[]</td>\n",
       "      <td>Spodoptera litura</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>14.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2366422</td>\n",
       "      <td>[{'accession': 'C5IU80', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>69820</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>[]</td>\n",
       "      <td>Laodelphax striatella</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>14.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2366446</td>\n",
       "      <td>[{'accession': 'K4JQ36', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>195883</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>[]</td>\n",
       "      <td>Schizaphis graminum</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>14.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2366511</td>\n",
       "      <td>[{'accession': 'Q9BMJ1', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>13262</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>[]</td>\n",
       "      <td>Caenorhabditis elegans</td>\n",
       "      <td>Acetylcholinesterase 1</td>\n",
       "      <td>14.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL3341583</td>\n",
       "      <td>[{'accession': 'P38433', 'component_descriptio...</td>\n",
       "      <td>SINGLE PROTEIN</td>\n",
       "      <td>6239</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>[]</td>\n",
       "      <td>Rattus norvegicus</td>\n",
       "      <td>Acetylcholinesterase and butyrylcholinesterase...</td>\n",
       "      <td>13.0</td>\n",
       "      <td>False</td>\n",
       "      <td>CHEMBL2111475</td>\n",
       "      <td>[{'accession': 'P37136', 'component_descriptio...</td>\n",
       "      <td>SELECTIVITY GROUP</td>\n",
       "      <td>10116</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                                     cross_references  \\\n",
       "0   [{'xref_id': 'P22303', 'xref_name': None, 'xre...   \n",
       "1                                                  []   \n",
       "2                                                  []   \n",
       "3   [{'xref_id': 'P04058', 'xref_name': None, 'xre...   \n",
       "4   [{'xref_id': 'P21836', 'xref_name': None, 'xre...   \n",
       "5   [{'xref_id': 'P37136', 'xref_name': None, 'xre...   \n",
       "6   [{'xref_id': 'O42275', 'xref_name': None, 'xre...   \n",
       "7   [{'xref_id': 'P23795', 'xref_name': None, 'xre...   \n",
       "8                                                  []   \n",
       "9                                                  []   \n",
       "10                                                 []   \n",
       "11                                                 []   \n",
       "12                                                 []   \n",
       "13                                                 []   \n",
       "14                                                 []   \n",
       "15  [{'xref_id': 'Q95P20', 'xref_name': None, 'xre...   \n",
       "16                                                 []   \n",
       "17                                                 []   \n",
       "18                                                 []   \n",
       "19                                                 []   \n",
       "20                                                 []   \n",
       "21                                                 []   \n",
       "22                                                 []   \n",
       "23                                                 []   \n",
       "\n",
       "                     organism  \\\n",
       "0                Homo sapiens   \n",
       "1                Homo sapiens   \n",
       "2     Drosophila melanogaster   \n",
       "3         Torpedo californica   \n",
       "4                Mus musculus   \n",
       "5           Rattus norvegicus   \n",
       "6    Electrophorus electricus   \n",
       "7                  Bos taurus   \n",
       "8           Anopheles gambiae   \n",
       "9              Bemisia tabaci   \n",
       "10  Leptinotarsa decemlineata   \n",
       "11     Nephotettix cincticeps   \n",
       "12              Gallus gallus   \n",
       "13                Danio rerio   \n",
       "14              Aedes aegypti   \n",
       "15            Musca domestica   \n",
       "16        Plutella xylostella   \n",
       "17            Musca domestica   \n",
       "18  Pediculus humanus capitis   \n",
       "19          Spodoptera litura   \n",
       "20      Laodelphax striatella   \n",
       "21        Schizaphis graminum   \n",
       "22     Caenorhabditis elegans   \n",
       "23          Rattus norvegicus   \n",
       "\n",
       "                                            pref_name  score  \\\n",
       "0                                Acetylcholinesterase   27.0   \n",
       "1                        Cholinesterases; ACHE & BCHE   27.0   \n",
       "2                                Acetylcholinesterase   17.0   \n",
       "3                                Acetylcholinesterase   15.0   \n",
       "4                                Acetylcholinesterase   15.0   \n",
       "5                                Acetylcholinesterase   15.0   \n",
       "6                                Acetylcholinesterase   15.0   \n",
       "7                                Acetylcholinesterase   15.0   \n",
       "8                                Acetylcholinesterase   15.0   \n",
       "9                                               AChE2   15.0   \n",
       "10                               Acetylcholinesterase   15.0   \n",
       "11               Ace-orthologous acetylcholinesterase   15.0   \n",
       "12                               Acetylcholinesterase   15.0   \n",
       "13                               Acetylcholinesterase   15.0   \n",
       "14                               Acetylcholinesterase   15.0   \n",
       "15                               Acetylcholinesterase   14.0   \n",
       "16                               Acetylcholinesterase   14.0   \n",
       "17                               Acetylcholinesterase   14.0   \n",
       "18                               Acetylcholinesterase   14.0   \n",
       "19                               Acetylcholinesterase   14.0   \n",
       "20                               Acetylcholinesterase   14.0   \n",
       "21                               Acetylcholinesterase   14.0   \n",
       "22                             Acetylcholinesterase 1   14.0   \n",
       "23  Acetylcholinesterase and butyrylcholinesterase...   13.0   \n",
       "\n",
       "    species_group_flag target_chembl_id  \\\n",
       "0                False        CHEMBL220   \n",
       "1                False    CHEMBL2095233   \n",
       "2                False    CHEMBL2242744   \n",
       "3                False       CHEMBL4780   \n",
       "4                False       CHEMBL3198   \n",
       "5                False       CHEMBL3199   \n",
       "6                False       CHEMBL4078   \n",
       "7                False       CHEMBL4768   \n",
       "8                False    CHEMBL2046266   \n",
       "9                False    CHEMBL2366409   \n",
       "10               False    CHEMBL2366490   \n",
       "11               False    CHEMBL2366514   \n",
       "12               False    CHEMBL3227914   \n",
       "13               False    CHEMBL3308995   \n",
       "14               False    CHEMBL4295607   \n",
       "15               False       CHEMBL5752   \n",
       "16               False    CHEMBL2242729   \n",
       "17               False    CHEMBL2242743   \n",
       "18               False    CHEMBL2362988   \n",
       "19               False    CHEMBL2366422   \n",
       "20               False    CHEMBL2366446   \n",
       "21               False    CHEMBL2366511   \n",
       "22               False    CHEMBL3341583   \n",
       "23               False    CHEMBL2111475   \n",
       "\n",
       "                                    target_components        target_type  \\\n",
       "0   [{'accession': 'P22303', 'component_descriptio...     SINGLE PROTEIN   \n",
       "1   [{'accession': 'P06276', 'component_descriptio...  SELECTIVITY GROUP   \n",
       "2   [{'accession': 'P07140', 'component_descriptio...     SINGLE PROTEIN   \n",
       "3   [{'accession': 'P04058', 'component_descriptio...     SINGLE PROTEIN   \n",
       "4   [{'accession': 'P21836', 'component_descriptio...     SINGLE PROTEIN   \n",
       "5   [{'accession': 'P37136', 'component_descriptio...     SINGLE PROTEIN   \n",
       "6   [{'accession': 'O42275', 'component_descriptio...     SINGLE PROTEIN   \n",
       "7   [{'accession': 'P23795', 'component_descriptio...     SINGLE PROTEIN   \n",
       "8   [{'accession': 'Q869C3', 'component_descriptio...     SINGLE PROTEIN   \n",
       "9   [{'accession': 'B3SST5', 'component_descriptio...     SINGLE PROTEIN   \n",
       "10  [{'accession': 'Q27677', 'component_descriptio...     SINGLE PROTEIN   \n",
       "11  [{'accession': 'Q9NJH6', 'component_descriptio...     SINGLE PROTEIN   \n",
       "12  [{'accession': 'P36196', 'component_descriptio...     SINGLE PROTEIN   \n",
       "13  [{'accession': 'Q9DDE3', 'component_descriptio...     SINGLE PROTEIN   \n",
       "14  [{'accession': 'Q6A2E2', 'component_descriptio...     SINGLE PROTEIN   \n",
       "15  [{'accession': 'Q95P20', 'component_descriptio...     SINGLE PROTEIN   \n",
       "16  [{'accession': 'Q8MZM0', 'component_descriptio...     SINGLE PROTEIN   \n",
       "17  [{'accession': 'Q7YWJ9', 'component_descriptio...     SINGLE PROTEIN   \n",
       "18  [{'accession': 'A2PZ98', 'component_descriptio...     SINGLE PROTEIN   \n",
       "19  [{'accession': 'C5IU80', 'component_descriptio...     SINGLE PROTEIN   \n",
       "20  [{'accession': 'K4JQ36', 'component_descriptio...     SINGLE PROTEIN   \n",
       "21  [{'accession': 'Q9BMJ1', 'component_descriptio...     SINGLE PROTEIN   \n",
       "22  [{'accession': 'P38433', 'component_descriptio...     SINGLE PROTEIN   \n",
       "23  [{'accession': 'P37136', 'component_descriptio...  SELECTIVITY GROUP   \n",
       "\n",
       "    tax_id  \n",
       "0     9606  \n",
       "1     9606  \n",
       "2     7227  \n",
       "3     7787  \n",
       "4    10090  \n",
       "5    10116  \n",
       "6     8005  \n",
       "7     9913  \n",
       "8     7165  \n",
       "9     7038  \n",
       "10    7539  \n",
       "11   94400  \n",
       "12    9031  \n",
       "13    7955  \n",
       "14    7159  \n",
       "15    7370  \n",
       "16   51655  \n",
       "17    7370  \n",
       "18  121226  \n",
       "19   69820  \n",
       "20  195883  \n",
       "21   13262  \n",
       "22    6239  \n",
       "23   10116  "
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "target = new_client.target\n",
    "target_query = target.search('acetylcholinesterase')\n",
    "targets = pd.DataFrame.from_dict(target_query)\n",
    "targets"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "e04fb86c",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'CHEMBL220'"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "selected_target = targets.target_chembl_id[0]\n",
    "selected_target"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "5ace9a9c",
   "metadata": {},
   "outputs": [],
   "source": [
    "activity = new_client.activity\n",
    "res = activity.filter(target_chembl_id=selected_target).filter(standard_type=\"IC50\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "140e8098",
   "metadata": {},
   "outputs": [],
   "source": [
    "df = pd.DataFrame.from_dict(res)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "a65a19ad",
   "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>activity_comment</th>\n",
       "      <th>activity_id</th>\n",
       "      <th>activity_properties</th>\n",
       "      <th>assay_chembl_id</th>\n",
       "      <th>assay_description</th>\n",
       "      <th>assay_type</th>\n",
       "      <th>assay_variant_accession</th>\n",
       "      <th>assay_variant_mutation</th>\n",
       "      <th>bao_endpoint</th>\n",
       "      <th>bao_format</th>\n",
       "      <th>...</th>\n",
       "      <th>target_organism</th>\n",
       "      <th>target_pref_name</th>\n",
       "      <th>target_tax_id</th>\n",
       "      <th>text_value</th>\n",
       "      <th>toid</th>\n",
       "      <th>type</th>\n",
       "      <th>units</th>\n",
       "      <th>uo_units</th>\n",
       "      <th>upper_value</th>\n",
       "      <th>value</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>None</td>\n",
       "      <td>33969</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL643384</td>\n",
       "      <td>Inhibitory concentration against acetylcholine...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>0.75</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>None</td>\n",
       "      <td>37563</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL643384</td>\n",
       "      <td>Inhibitory concentration against acetylcholine...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>0.1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>None</td>\n",
       "      <td>37565</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL643384</td>\n",
       "      <td>Inhibitory concentration against acetylcholine...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>50.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>None</td>\n",
       "      <td>38902</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL643384</td>\n",
       "      <td>Inhibitory concentration against acetylcholine...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>0.3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>None</td>\n",
       "      <td>41170</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL643384</td>\n",
       "      <td>Inhibitory concentration against acetylcholine...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>0.8</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>7474</th>\n",
       "      <td>None</td>\n",
       "      <td>19468459</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4478126</td>\n",
       "      <td>Inhibition of human erythrocyte AChE using ATC...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>7.57</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7475</th>\n",
       "      <td>None</td>\n",
       "      <td>19468460</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4478126</td>\n",
       "      <td>Inhibition of human erythrocyte AChE using ATC...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>10.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7476</th>\n",
       "      <td>None</td>\n",
       "      <td>19487200</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4481753</td>\n",
       "      <td>Inhibition of AChE (unknown origin) using acet...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>4.3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7477</th>\n",
       "      <td>None</td>\n",
       "      <td>19487204</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4481753</td>\n",
       "      <td>Inhibition of AChE (unknown origin) using acet...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>15.5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7478</th>\n",
       "      <td>None</td>\n",
       "      <td>19487205</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4481753</td>\n",
       "      <td>Inhibition of AChE (unknown origin) using acet...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>68.3</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>7479 rows × 45 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     activity_comment  activity_id activity_properties assay_chembl_id  \\\n",
       "0                None        33969                  []    CHEMBL643384   \n",
       "1                None        37563                  []    CHEMBL643384   \n",
       "2                None        37565                  []    CHEMBL643384   \n",
       "3                None        38902                  []    CHEMBL643384   \n",
       "4                None        41170                  []    CHEMBL643384   \n",
       "...               ...          ...                 ...             ...   \n",
       "7474             None     19468459                  []   CHEMBL4478126   \n",
       "7475             None     19468460                  []   CHEMBL4478126   \n",
       "7476             None     19487200                  []   CHEMBL4481753   \n",
       "7477             None     19487204                  []   CHEMBL4481753   \n",
       "7478             None     19487205                  []   CHEMBL4481753   \n",
       "\n",
       "                                      assay_description assay_type  \\\n",
       "0     Inhibitory concentration against acetylcholine...          B   \n",
       "1     Inhibitory concentration against acetylcholine...          B   \n",
       "2     Inhibitory concentration against acetylcholine...          B   \n",
       "3     Inhibitory concentration against acetylcholine...          B   \n",
       "4     Inhibitory concentration against acetylcholine...          B   \n",
       "...                                                 ...        ...   \n",
       "7474  Inhibition of human erythrocyte AChE using ATC...          B   \n",
       "7475  Inhibition of human erythrocyte AChE using ATC...          B   \n",
       "7476  Inhibition of AChE (unknown origin) using acet...          B   \n",
       "7477  Inhibition of AChE (unknown origin) using acet...          B   \n",
       "7478  Inhibition of AChE (unknown origin) using acet...          B   \n",
       "\n",
       "     assay_variant_accession assay_variant_mutation bao_endpoint   bao_format  \\\n",
       "0                       None                   None  BAO_0000190  BAO_0000357   \n",
       "1                       None                   None  BAO_0000190  BAO_0000357   \n",
       "2                       None                   None  BAO_0000190  BAO_0000357   \n",
       "3                       None                   None  BAO_0000190  BAO_0000357   \n",
       "4                       None                   None  BAO_0000190  BAO_0000357   \n",
       "...                      ...                    ...          ...          ...   \n",
       "7474                    None                   None  BAO_0000190  BAO_0000357   \n",
       "7475                    None                   None  BAO_0000190  BAO_0000357   \n",
       "7476                    None                   None  BAO_0000190  BAO_0000357   \n",
       "7477                    None                   None  BAO_0000190  BAO_0000357   \n",
       "7478                    None                   None  BAO_0000190  BAO_0000357   \n",
       "\n",
       "      ... target_organism      target_pref_name target_tax_id text_value  \\\n",
       "0     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "1     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "2     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "3     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "4     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "...   ...             ...                   ...           ...        ...   \n",
       "7474  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "7475  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "7476  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "7477  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "7478  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "\n",
       "      toid  type  units    uo_units upper_value value  \n",
       "0     None  IC50     uM  UO_0000065        None  0.75  \n",
       "1     None  IC50     uM  UO_0000065        None   0.1  \n",
       "2     None  IC50     uM  UO_0000065        None  50.0  \n",
       "3     None  IC50     uM  UO_0000065        None   0.3  \n",
       "4     None  IC50     uM  UO_0000065        None   0.8  \n",
       "...    ...   ...    ...         ...         ...   ...  \n",
       "7474  None  IC50     uM  UO_0000065        None  7.57  \n",
       "7475  None  IC50     uM  UO_0000065        None  10.0  \n",
       "7476  None  IC50     uM  UO_0000065        None   4.3  \n",
       "7477  None  IC50     uM  UO_0000065        None  15.5  \n",
       "7478  None  IC50     uM  UO_0000065        None  68.3  \n",
       "\n",
       "[7479 rows x 45 columns]"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "553f2fcd",
   "metadata": {},
   "outputs": [],
   "source": [
    "df.to_csv('acetylcholinesterase_01_bioactivity_data_raw.csv', index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "afce66b2",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "<ipython-input-10-955aac5800f0>:2: UserWarning: Boolean Series key will be reindexed to match DataFrame index.\n",
      "  df2 = df2[df.canonical_smiles.notna()]\n"
     ]
    },
    {
     "data": {
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       "      <th>activity_comment</th>\n",
       "      <th>activity_id</th>\n",
       "      <th>activity_properties</th>\n",
       "      <th>assay_chembl_id</th>\n",
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       "      <th>assay_variant_mutation</th>\n",
       "      <th>bao_endpoint</th>\n",
       "      <th>bao_format</th>\n",
       "      <th>...</th>\n",
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       "      <th>text_value</th>\n",
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       "      <th>0</th>\n",
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       "      <td>Inhibitory concentration against acetylcholine...</td>\n",
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       "      <td>None</td>\n",
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       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>0.75</td>\n",
       "    </tr>\n",
       "    <tr>\n",
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       "      <td>None</td>\n",
       "      <td>37563</td>\n",
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       "      <td>CHEMBL643384</td>\n",
       "      <td>Inhibitory concentration against acetylcholine...</td>\n",
       "      <td>B</td>\n",
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       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
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       "      <td>9606</td>\n",
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       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
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       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>50.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>None</td>\n",
       "      <td>38902</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL643384</td>\n",
       "      <td>Inhibitory concentration against acetylcholine...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>0.3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>None</td>\n",
       "      <td>41170</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL643384</td>\n",
       "      <td>Inhibitory concentration against acetylcholine...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
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       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>0.8</td>\n",
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       "      <th>...</th>\n",
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       "      <td>...</td>\n",
       "      <td>...</td>\n",
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       "      <td>None</td>\n",
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       "      <td>CHEMBL4478126</td>\n",
       "      <td>Inhibition of human erythrocyte AChE using ATC...</td>\n",
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       "      <td>None</td>\n",
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       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
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       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>7.57</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7475</th>\n",
       "      <td>None</td>\n",
       "      <td>19468460</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4478126</td>\n",
       "      <td>Inhibition of human erythrocyte AChE using ATC...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>10.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7476</th>\n",
       "      <td>None</td>\n",
       "      <td>19487200</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4481753</td>\n",
       "      <td>Inhibition of AChE (unknown origin) using acet...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>4.3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7477</th>\n",
       "      <td>None</td>\n",
       "      <td>19487204</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4481753</td>\n",
       "      <td>Inhibition of AChE (unknown origin) using acet...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>15.5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7478</th>\n",
       "      <td>None</td>\n",
       "      <td>19487205</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4481753</td>\n",
       "      <td>Inhibition of AChE (unknown origin) using acet...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>68.3</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>6270 rows × 45 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     activity_comment  activity_id activity_properties assay_chembl_id  \\\n",
       "0                None        33969                  []    CHEMBL643384   \n",
       "1                None        37563                  []    CHEMBL643384   \n",
       "2                None        37565                  []    CHEMBL643384   \n",
       "3                None        38902                  []    CHEMBL643384   \n",
       "4                None        41170                  []    CHEMBL643384   \n",
       "...               ...          ...                 ...             ...   \n",
       "7474             None     19468459                  []   CHEMBL4478126   \n",
       "7475             None     19468460                  []   CHEMBL4478126   \n",
       "7476             None     19487200                  []   CHEMBL4481753   \n",
       "7477             None     19487204                  []   CHEMBL4481753   \n",
       "7478             None     19487205                  []   CHEMBL4481753   \n",
       "\n",
       "                                      assay_description assay_type  \\\n",
       "0     Inhibitory concentration against acetylcholine...          B   \n",
       "1     Inhibitory concentration against acetylcholine...          B   \n",
       "2     Inhibitory concentration against acetylcholine...          B   \n",
       "3     Inhibitory concentration against acetylcholine...          B   \n",
       "4     Inhibitory concentration against acetylcholine...          B   \n",
       "...                                                 ...        ...   \n",
       "7474  Inhibition of human erythrocyte AChE using ATC...          B   \n",
       "7475  Inhibition of human erythrocyte AChE using ATC...          B   \n",
       "7476  Inhibition of AChE (unknown origin) using acet...          B   \n",
       "7477  Inhibition of AChE (unknown origin) using acet...          B   \n",
       "7478  Inhibition of AChE (unknown origin) using acet...          B   \n",
       "\n",
       "     assay_variant_accession assay_variant_mutation bao_endpoint   bao_format  \\\n",
       "0                       None                   None  BAO_0000190  BAO_0000357   \n",
       "1                       None                   None  BAO_0000190  BAO_0000357   \n",
       "2                       None                   None  BAO_0000190  BAO_0000357   \n",
       "3                       None                   None  BAO_0000190  BAO_0000357   \n",
       "4                       None                   None  BAO_0000190  BAO_0000357   \n",
       "...                      ...                    ...          ...          ...   \n",
       "7474                    None                   None  BAO_0000190  BAO_0000357   \n",
       "7475                    None                   None  BAO_0000190  BAO_0000357   \n",
       "7476                    None                   None  BAO_0000190  BAO_0000357   \n",
       "7477                    None                   None  BAO_0000190  BAO_0000357   \n",
       "7478                    None                   None  BAO_0000190  BAO_0000357   \n",
       "\n",
       "      ... target_organism      target_pref_name target_tax_id text_value  \\\n",
       "0     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "1     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "2     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "3     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "4     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "...   ...             ...                   ...           ...        ...   \n",
       "7474  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "7475  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "7476  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "7477  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "7478  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "\n",
       "      toid  type  units    uo_units upper_value value  \n",
       "0     None  IC50     uM  UO_0000065        None  0.75  \n",
       "1     None  IC50     uM  UO_0000065        None   0.1  \n",
       "2     None  IC50     uM  UO_0000065        None  50.0  \n",
       "3     None  IC50     uM  UO_0000065        None   0.3  \n",
       "4     None  IC50     uM  UO_0000065        None   0.8  \n",
       "...    ...   ...    ...         ...         ...   ...  \n",
       "7474  None  IC50     uM  UO_0000065        None  7.57  \n",
       "7475  None  IC50     uM  UO_0000065        None  10.0  \n",
       "7476  None  IC50     uM  UO_0000065        None   4.3  \n",
       "7477  None  IC50     uM  UO_0000065        None  15.5  \n",
       "7478  None  IC50     uM  UO_0000065        None  68.3  \n",
       "\n",
       "[6270 rows x 45 columns]"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df2 = df[df.standard_value.notna()]\n",
    "df2 = df2[df.canonical_smiles.notna()]\n",
    "df2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "c29c5f7a",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "5043"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(df2.canonical_smiles.unique())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "61493aff",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "      <th></th>\n",
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       "      <th>0</th>\n",
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       "      <td>[]</td>\n",
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       "      <td>Inhibitory concentration against acetylcholine...</td>\n",
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       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
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       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
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       "      <td>0.75</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>None</td>\n",
       "      <td>37563</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL643384</td>\n",
       "      <td>Inhibitory concentration against acetylcholine...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>0.1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>None</td>\n",
       "      <td>37565</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL643384</td>\n",
       "      <td>Inhibitory concentration against acetylcholine...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>50.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>None</td>\n",
       "      <td>38902</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL643384</td>\n",
       "      <td>Inhibitory concentration against acetylcholine...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>0.3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>None</td>\n",
       "      <td>41170</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL643384</td>\n",
       "      <td>Inhibitory concentration against acetylcholine...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>0.8</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>7473</th>\n",
       "      <td>None</td>\n",
       "      <td>19468458</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4478126</td>\n",
       "      <td>Inhibition of human erythrocyte AChE using ATC...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>10.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7474</th>\n",
       "      <td>None</td>\n",
       "      <td>19468459</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4478126</td>\n",
       "      <td>Inhibition of human erythrocyte AChE using ATC...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>7.57</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7475</th>\n",
       "      <td>None</td>\n",
       "      <td>19468460</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4478126</td>\n",
       "      <td>Inhibition of human erythrocyte AChE using ATC...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>10.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7477</th>\n",
       "      <td>None</td>\n",
       "      <td>19487204</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4481753</td>\n",
       "      <td>Inhibition of AChE (unknown origin) using acet...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>15.5</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7478</th>\n",
       "      <td>None</td>\n",
       "      <td>19487205</td>\n",
       "      <td>[]</td>\n",
       "      <td>CHEMBL4481753</td>\n",
       "      <td>Inhibition of AChE (unknown origin) using acet...</td>\n",
       "      <td>B</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>BAO_0000190</td>\n",
       "      <td>BAO_0000357</td>\n",
       "      <td>...</td>\n",
       "      <td>Homo sapiens</td>\n",
       "      <td>Acetylcholinesterase</td>\n",
       "      <td>9606</td>\n",
       "      <td>None</td>\n",
       "      <td>None</td>\n",
       "      <td>IC50</td>\n",
       "      <td>uM</td>\n",
       "      <td>UO_0000065</td>\n",
       "      <td>None</td>\n",
       "      <td>68.3</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>5043 rows × 45 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     activity_comment  activity_id activity_properties assay_chembl_id  \\\n",
       "0                None        33969                  []    CHEMBL643384   \n",
       "1                None        37563                  []    CHEMBL643384   \n",
       "2                None        37565                  []    CHEMBL643384   \n",
       "3                None        38902                  []    CHEMBL643384   \n",
       "4                None        41170                  []    CHEMBL643384   \n",
       "...               ...          ...                 ...             ...   \n",
       "7473             None     19468458                  []   CHEMBL4478126   \n",
       "7474             None     19468459                  []   CHEMBL4478126   \n",
       "7475             None     19468460                  []   CHEMBL4478126   \n",
       "7477             None     19487204                  []   CHEMBL4481753   \n",
       "7478             None     19487205                  []   CHEMBL4481753   \n",
       "\n",
       "                                      assay_description assay_type  \\\n",
       "0     Inhibitory concentration against acetylcholine...          B   \n",
       "1     Inhibitory concentration against acetylcholine...          B   \n",
       "2     Inhibitory concentration against acetylcholine...          B   \n",
       "3     Inhibitory concentration against acetylcholine...          B   \n",
       "4     Inhibitory concentration against acetylcholine...          B   \n",
       "...                                                 ...        ...   \n",
       "7473  Inhibition of human erythrocyte AChE using ATC...          B   \n",
       "7474  Inhibition of human erythrocyte AChE using ATC...          B   \n",
       "7475  Inhibition of human erythrocyte AChE using ATC...          B   \n",
       "7477  Inhibition of AChE (unknown origin) using acet...          B   \n",
       "7478  Inhibition of AChE (unknown origin) using acet...          B   \n",
       "\n",
       "     assay_variant_accession assay_variant_mutation bao_endpoint   bao_format  \\\n",
       "0                       None                   None  BAO_0000190  BAO_0000357   \n",
       "1                       None                   None  BAO_0000190  BAO_0000357   \n",
       "2                       None                   None  BAO_0000190  BAO_0000357   \n",
       "3                       None                   None  BAO_0000190  BAO_0000357   \n",
       "4                       None                   None  BAO_0000190  BAO_0000357   \n",
       "...                      ...                    ...          ...          ...   \n",
       "7473                    None                   None  BAO_0000190  BAO_0000357   \n",
       "7474                    None                   None  BAO_0000190  BAO_0000357   \n",
       "7475                    None                   None  BAO_0000190  BAO_0000357   \n",
       "7477                    None                   None  BAO_0000190  BAO_0000357   \n",
       "7478                    None                   None  BAO_0000190  BAO_0000357   \n",
       "\n",
       "      ... target_organism      target_pref_name target_tax_id text_value  \\\n",
       "0     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "1     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "2     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "3     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "4     ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "...   ...             ...                   ...           ...        ...   \n",
       "7473  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "7474  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "7475  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "7477  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "7478  ...    Homo sapiens  Acetylcholinesterase          9606       None   \n",
       "\n",
       "      toid  type  units    uo_units upper_value value  \n",
       "0     None  IC50     uM  UO_0000065        None  0.75  \n",
       "1     None  IC50     uM  UO_0000065        None   0.1  \n",
       "2     None  IC50     uM  UO_0000065        None  50.0  \n",
       "3     None  IC50     uM  UO_0000065        None   0.3  \n",
       "4     None  IC50     uM  UO_0000065        None   0.8  \n",
       "...    ...   ...    ...         ...         ...   ...  \n",
       "7473  None  IC50     uM  UO_0000065        None  10.0  \n",
       "7474  None  IC50     uM  UO_0000065        None  7.57  \n",
       "7475  None  IC50     uM  UO_0000065        None  10.0  \n",
       "7477  None  IC50     uM  UO_0000065        None  15.5  \n",
       "7478  None  IC50     uM  UO_0000065        None  68.3  \n",
       "\n",
       "[5043 rows x 45 columns]"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df2_nr = df2.drop_duplicates(['canonical_smiles'])\n",
    "df2_nr #df2 not repeat"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "id": "3c05e085",
   "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>molecule_chembl_id</th>\n",
       "      <th>canonical_smiles</th>\n",
       "      <th>standard_value</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CHEMBL133897</td>\n",
       "      <td>CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1</td>\n",
       "      <td>750.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CHEMBL336398</td>\n",
       "      <td>O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1</td>\n",
       "      <td>100.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CHEMBL131588</td>\n",
       "      <td>CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1</td>\n",
       "      <td>50000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CHEMBL130628</td>\n",
       "      <td>O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F</td>\n",
       "      <td>300.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CHEMBL130478</td>\n",
       "      <td>CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C</td>\n",
       "      <td>800.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7473</th>\n",
       "      <td>CHEMBL4554172</td>\n",
       "      <td>Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4cccc(F)c4)CC3)sc2-...</td>\n",
       "      <td>10000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7474</th>\n",
       "      <td>CHEMBL4533844</td>\n",
       "      <td>Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C(F)(F)F)CC3...</td>\n",
       "      <td>7570.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7475</th>\n",
       "      <td>CHEMBL4570655</td>\n",
       "      <td>Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C)CC3)sc2-c2...</td>\n",
       "      <td>10000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7477</th>\n",
       "      <td>CHEMBL4571704</td>\n",
       "      <td>COc1cc(O)c2c(c1)C1=C(c3c(O)c(O)cc(C)c3-c3cc(OC...</td>\n",
       "      <td>15500.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7478</th>\n",
       "      <td>CHEMBL4556664</td>\n",
       "      <td>COc1cc(O)c(C(C)=O)c(-c2c(C)cc(O)c3oc4c(O)cc(C)...</td>\n",
       "      <td>68300.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>5043 rows × 3 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     molecule_chembl_id                                   canonical_smiles  \\\n",
       "0          CHEMBL133897              CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1   \n",
       "1          CHEMBL336398         O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1   \n",
       "2          CHEMBL131588  CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1   \n",
       "3          CHEMBL130628      O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F   \n",
       "4          CHEMBL130478          CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C   \n",
       "...                 ...                                                ...   \n",
       "7473      CHEMBL4554172  Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4cccc(F)c4)CC3)sc2-...   \n",
       "7474      CHEMBL4533844  Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C(F)(F)F)CC3...   \n",
       "7475      CHEMBL4570655  Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C)CC3)sc2-c2...   \n",
       "7477      CHEMBL4571704  COc1cc(O)c2c(c1)C1=C(c3c(O)c(O)cc(C)c3-c3cc(OC...   \n",
       "7478      CHEMBL4556664  COc1cc(O)c(C(C)=O)c(-c2c(C)cc(O)c3oc4c(O)cc(C)...   \n",
       "\n",
       "     standard_value  \n",
       "0             750.0  \n",
       "1             100.0  \n",
       "2           50000.0  \n",
       "3             300.0  \n",
       "4             800.0  \n",
       "...             ...  \n",
       "7473        10000.0  \n",
       "7474         7570.0  \n",
       "7475        10000.0  \n",
       "7477        15500.0  \n",
       "7478        68300.0  \n",
       "\n",
       "[5043 rows x 3 columns]"
      ]
     },
     "execution_count": 26,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Combine the molecule_chembl_id, canonical_smiles,  standard_value into a dataframe\n",
    "selection = ['molecule_chembl_id', 'canonical_smiles', 'standard_value']\n",
    "df3 = df2_nr[selection]\n",
    "df3\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "id": "b78a74e4",
   "metadata": {},
   "outputs": [],
   "source": [
    "df3.to_csv('acetylcholinesterase_02_bioactivity_data_preprocessed.csv', index=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "id": "332555bc",
   "metadata": {},
   "outputs": [],
   "source": [
    "bioactivity_class = []\n",
    "for i in df3.standard_value:\n",
    "    if float(i) >= 10000:\n",
    "        bioactivity_class.append('inactive')\n",
    "    elif float(i) <= 1000:\n",
    "        bioactivity_class.append('active')\n",
    "    else:\n",
    "        bioactivity_class.append('intermediate')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "id": "45786361",
   "metadata": {},
   "outputs": [],
   "source": [
    "df3.insert(2, 'class', bioactivity_class)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "id": "6de9e482",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
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       "\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>molecule_chembl_id</th>\n",
       "      <th>canonical_smiles</th>\n",
       "      <th>class</th>\n",
       "      <th>standard_value</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>CHEMBL133897</td>\n",
       "      <td>CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1</td>\n",
       "      <td>active</td>\n",
       "      <td>750.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CHEMBL336398</td>\n",
       "      <td>O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1</td>\n",
       "      <td>active</td>\n",
       "      <td>100.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CHEMBL131588</td>\n",
       "      <td>CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1</td>\n",
       "      <td>inactive</td>\n",
       "      <td>50000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CHEMBL130628</td>\n",
       "      <td>O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F</td>\n",
       "      <td>active</td>\n",
       "      <td>300.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CHEMBL130478</td>\n",
       "      <td>CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C</td>\n",
       "      <td>active</td>\n",
       "      <td>800.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7473</th>\n",
       "      <td>CHEMBL4554172</td>\n",
       "      <td>Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4cccc(F)c4)CC3)sc2-...</td>\n",
       "      <td>inactive</td>\n",
       "      <td>10000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7474</th>\n",
       "      <td>CHEMBL4533844</td>\n",
       "      <td>Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C(F)(F)F)CC3...</td>\n",
       "      <td>intermediate</td>\n",
       "      <td>7570.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7475</th>\n",
       "      <td>CHEMBL4570655</td>\n",
       "      <td>Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C)CC3)sc2-c2...</td>\n",
       "      <td>inactive</td>\n",
       "      <td>10000.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7477</th>\n",
       "      <td>CHEMBL4571704</td>\n",
       "      <td>COc1cc(O)c2c(c1)C1=C(c3c(O)c(O)cc(C)c3-c3cc(OC...</td>\n",
       "      <td>inactive</td>\n",
       "      <td>15500.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7478</th>\n",
       "      <td>CHEMBL4556664</td>\n",
       "      <td>COc1cc(O)c(C(C)=O)c(-c2c(C)cc(O)c3oc4c(O)cc(C)...</td>\n",
       "      <td>inactive</td>\n",
       "      <td>68300.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>5043 rows × 4 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     molecule_chembl_id                                   canonical_smiles  \\\n",
       "0          CHEMBL133897              CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1   \n",
       "1          CHEMBL336398         O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1   \n",
       "2          CHEMBL131588  CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1   \n",
       "3          CHEMBL130628      O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F   \n",
       "4          CHEMBL130478          CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C   \n",
       "...                 ...                                                ...   \n",
       "7473      CHEMBL4554172  Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4cccc(F)c4)CC3)sc2-...   \n",
       "7474      CHEMBL4533844  Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C(F)(F)F)CC3...   \n",
       "7475      CHEMBL4570655  Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C)CC3)sc2-c2...   \n",
       "7477      CHEMBL4571704  COc1cc(O)c2c(c1)C1=C(c3c(O)c(O)cc(C)c3-c3cc(OC...   \n",
       "7478      CHEMBL4556664  COc1cc(O)c(C(C)=O)c(-c2c(C)cc(O)c3oc4c(O)cc(C)...   \n",
       "\n",
       "             class standard_value  \n",
       "0           active          750.0  \n",
       "1           active          100.0  \n",
       "2         inactive        50000.0  \n",
       "3           active          300.0  \n",
       "4           active          800.0  \n",
       "...            ...            ...  \n",
       "7473      inactive        10000.0  \n",
       "7474  intermediate         7570.0  \n",
       "7475      inactive        10000.0  \n",
       "7477      inactive        15500.0  \n",
       "7478      inactive        68300.0  \n",
       "\n",
       "[5043 rows x 4 columns]"
      ]
     },
     "execution_count": 32,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df3"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "id": "164669fd",
   "metadata": {},
   "outputs": [],
   "source": [
    "df3.to_csv('acetylcholinesterase_03_bioactivity_data_curated.csv', index=False)"
   ]
  }
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