Aromatase_bioactivity_data(Step1).ipynb

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      "cell_type": "markdown",
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      "source": [
        "# Drug Discovery\n",
        "\n",
        "~ Tanishq Gupta \n",
        "\n",
        "\n",
        "\n",
        "---"
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "cJGExHQBfLh7"
      },
      "source": [
        "! pip install chembl_webresource_client"
      ],
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "RXoCvMPPfNrv"
      },
      "source": [
        "# Import required libraries\n",
        "import pandas as pd\n",
        "from chembl_webresource_client.new_client import new_client"
      ],
      "execution_count": 2,
      "outputs": []
    },
    {
      "cell_type": "code",
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          "height": 191
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      },
      "source": [
        "# Target search for aromatase\n",
        "target = new_client.target\n",
        "target_query = target.search('aromatase')\n",
        "targets = pd.DataFrame.from_dict(target_query)\n",
        "targets"
      ],
      "execution_count": 3,
      "outputs": [
        {
          "output_type": "execute_result",
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              "                                    cross_references  ... tax_id\n",
              "0  [{'xref_id': 'P11511', 'xref_name': None, 'xre...  ...   9606\n",
              "1  [{'xref_id': 'P22443', 'xref_name': None, 'xre...  ...  10116\n",
              "\n",
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        "id": "StrcHMVLha7u",
        "outputId": "3e6ddadd-83b9-4869-f64c-4deeef3e7a07",
        "colab": {
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          "height": 35
        }
      },
      "source": [
        "# The first one is human aromatose so we will take it for the project\n",
        "selected_target = targets.target_chembl_id[0] \n",
        "selected_target"
      ],
      "execution_count": 4,
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            "text/plain": [
              "'CHEMBL1978'"
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          "execution_count": 4
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        "activity = new_client.activity\n",
        "res = activity.filter(target_chembl_id=selected_target).filter(standard_type=\"IC50\")"
      ],
      "execution_count": 5,
      "outputs": []
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        "id": "RC4T-NEmSWV-"
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        "df = pd.DataFrame.from_dict(res)"
      ],
      "execution_count": 6,
      "outputs": []
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      "source": [
        "df.head(3)"
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      "execution_count": 7,
      "outputs": [
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              "      border-radius: 50%;\n",
              "      cursor: pointer;\n",
              "      display: none;\n",
              "      fill: #1967D2;\n",
              "      height: 32px;\n",
              "      padding: 0 0 0 0;\n",
              "      width: 32px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert:hover {\n",
              "      background-color: #E2EBFA;\n",
              "      box-shadow: 0px 1px 2px rgba(60, 64, 67, 0.3), 0px 1px 3px 1px rgba(60, 64, 67, 0.15);\n",
              "      fill: #174EA6;\n",
              "    }\n",
              "\n",
              "    [theme=dark] .colab-df-convert {\n",
              "      background-color: #3B4455;\n",
              "      fill: #D2E3FC;\n",
              "    }\n",
              "\n",
              "    [theme=dark] .colab-df-convert:hover {\n",
              "      background-color: #434B5C;\n",
              "      box-shadow: 0px 1px 3px 1px rgba(0, 0, 0, 0.15);\n",
              "      filter: drop-shadow(0px 1px 2px rgba(0, 0, 0, 0.3));\n",
              "      fill: #FFFFFF;\n",
              "    }\n",
              "  </style>\n",
              "\n",
              "      <script>\n",
              "        const buttonEl =\n",
              "          document.querySelector('#df-6b8f89ad-a584-480c-a436-cb016eaeeae5 button.colab-df-convert');\n",
              "        buttonEl.style.display =\n",
              "          google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "\n",
              "        async function convertToInteractive(key) {\n",
              "          const element = document.querySelector('#df-6b8f89ad-a584-480c-a436-cb016eaeeae5');\n",
              "          const dataTable =\n",
              "            await google.colab.kernel.invokeFunction('convertToInteractive',\n",
              "                                                     [key], {});\n",
              "          if (!dataTable) return;\n",
              "\n",
              "          const docLinkHtml = 'Like what you see? Visit the ' +\n",
              "            '<a target=\"_blank\" href=https://colab.research.google.com/notebooks/data_table.ipynb>data table notebook</a>'\n",
              "            + ' to learn more about interactive tables.';\n",
              "          element.innerHTML = '';\n",
              "          dataTable['output_type'] = 'display_data';\n",
              "          await google.colab.output.renderOutput(dataTable, element);\n",
              "          const docLink = document.createElement('div');\n",
              "          docLink.innerHTML = docLinkHtml;\n",
              "          element.appendChild(docLink);\n",
              "        }\n",
              "      </script>\n",
              "    </div>\n",
              "  </div>\n",
              "  "
            ],
            "text/plain": [
              "  activity_comment  activity_id  ... upper_value  value\n",
              "0             None        82585  ...        None    7.1\n",
              "1             None        94540  ...        None   50.0\n",
              "2             None       112960  ...        None  0.238\n",
              "\n",
              "[3 rows x 45 columns]"
            ]
          },
          "metadata": {},
          "execution_count": 7
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "oNtBv36dYhxy",
        "outputId": "6cff0bbe-074f-4b41-85ba-1e12d123f3ca",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "source": [
        "df.standard_type.unique()"
      ],
      "execution_count": 8,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "array(['IC50'], dtype=object)"
            ]
          },
          "metadata": {},
          "execution_count": 8
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "ZvUUEIVxTOH1"
      },
      "source": [
        "#saving the data into a csv\n",
        "df.to_csv('Aromatase_bioactivity_data_raw.csv', index=False)"
      ],
      "execution_count": 9,
      "outputs": []
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "jwEJjx5b5gAn",
        "outputId": "11adcff5-1488-4f8d-f88c-f901489a2eb3",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "source": [
        "! head Aromatase_bioactivity_data_raw.csv"
      ],
      "execution_count": 11,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "activity_comment,activity_id,activity_properties,assay_chembl_id,assay_description,assay_type,assay_variant_accession,assay_variant_mutation,bao_endpoint,bao_format,bao_label,canonical_smiles,data_validity_comment,data_validity_description,document_chembl_id,document_journal,document_year,ligand_efficiency,molecule_chembl_id,molecule_pref_name,parent_molecule_chembl_id,pchembl_value,potential_duplicate,qudt_units,record_id,relation,src_id,standard_flag,standard_relation,standard_text_value,standard_type,standard_units,standard_upper_value,standard_value,target_chembl_id,target_organism,target_pref_name,target_tax_id,text_value,toid,type,units,uo_units,upper_value,value\n",
            ",82585,[],CHEMBL666794,Inhibition of Cytochrome P450 19A1,B,,,BAO_0000190,BAO_0000357,single protein format,CC12CCC(O)CC1=CCC1C2CCC2(C)C(CC3CN3)CCC12,,,CHEMBL1133116,J. Med. Chem.,2000.0,\"{'bei': '15.62', 'le': '0.29', 'lle': '0.86', 'sei': '12.21'}\",CHEMBL341591,,CHEMBL341591,5.15,False,http://www.openphacts.org/units/Nanomolar,267172,=,1,True,=,,IC50,nM,,7100.0,CHEMBL1978,Homo sapiens,Cytochrome P450 19A1,9606,,,IC50,uM,UO_0000065,,7.1\n",
            ",94540,[],CHEMBL666794,Inhibition of Cytochrome P450 19A1,B,,,BAO_0000190,BAO_0000357,single protein format,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H]1CN1,,,CHEMBL1133116,J. Med. Chem.,2000.0,,CHEMBL2111947,,CHEMBL2111947,,False,http://www.openphacts.org/units/Nanomolar,267163,>,1,True,>,,IC50,nM,,50000.0,CHEMBL1978,Homo sapiens,Cytochrome P450 19A1,9606,,,IC50,uM,UO_0000065,,50.0\n",
            ",112960,[],CHEMBL661700,In vitro inhibition of human Cytochrome P450 19A1,B,,,BAO_0000190,BAO_0000357,single protein format,CCn1c(C(c2ccc(F)cc2)n2ccnc2)c(C)c2cc(Br)ccc21,,,CHEMBL1131917,Bioorg. Med. Chem. Lett.,1999.0,\"{'bei': '16.06', 'le': '0.35', 'lle': '0.91', 'sei': '29.11'}\",CHEMBL431859,,CHEMBL431859,6.62,False,http://www.openphacts.org/units/Nanomolar,214178,=,1,True,=,,IC50,nM,,238.0,CHEMBL1978,Homo sapiens,Cytochrome P450 19A1,9606,,,IC50,uM,UO_0000065,,0.238\n",
            ",116766,[],CHEMBL661700,In vitro inhibition of human Cytochrome P450 19A1,B,,,BAO_0000190,BAO_0000357,single protein format,CCn1cc(C(c2ccc(F)cc2)n2ccnc2)c2ccccc21,,,CHEMBL1131917,Bioorg. Med. Chem. Lett.,1999.0,\"{'bei': '22.68', 'le': '0.41', 'lle': '2.61', 'sei': '31.84'}\",CHEMBL113637,,CHEMBL113637,7.24,False,http://www.openphacts.org/units/Nanomolar,214179,=,1,True,=,,IC50,nM,,57.0,CHEMBL1978,Homo sapiens,Cytochrome P450 19A1,9606,,,IC50,uM,UO_0000065,,0.057\n",
            ",118017,[],CHEMBL661700,In vitro inhibition of human Cytochrome P450 19A1,B,,,BAO_0000190,BAO_0000357,single protein format,Clc1ccccc1Cn1cc(Cn2ccnc2)c2ccccc21,,,CHEMBL1131917,Bioorg. Med. Chem. Lett.,1999.0,\"{'bei': '22.58', 'le': '0.43', 'lle': '2.68', 'sei': '31.95'}\",CHEMBL112021,,CHEMBL112021,7.27,False,http://www.openphacts.org/units/Nanomolar,214173,=,1,True,=,,IC50,nM,,54.0,CHEMBL1978,Homo sapiens,Cytochrome P450 19A1,9606,,,IC50,uM,UO_0000065,,0.054\n",
            ",118020,[],CHEMBL661700,In vitro inhibition of human Cytochrome P450 19A1,B,,,BAO_0000190,BAO_0000357,single protein format,Cc1ccc(S(=O)(=O)n2cc(C(c3ccccc3)n3ccnc3)c3ccccc32)cc1,,,CHEMBL1131917,Bioorg. Med. Chem. Lett.,1999.0,\"{'bei': '12.32', 'le': '0.23', 'lle': '0.25', 'sei': '9.26'}\",CHEMBL324070,,CHEMBL324070,5.27,False,http://www.openphacts.org/units/Nanomolar,214180,=,1,True,=,,IC50,nM,,5400.0,CHEMBL1978,Homo sapiens,Cytochrome P450 19A1,9606,,,IC50,uM,UO_0000065,,5.4\n",
            ",126976,[],CHEMBL661700,In vitro inhibition of human Cytochrome P450 19A1,B,,,BAO_0000190,BAO_0000357,single protein format,CCn1ccc2cc(C(c3ccc(F)cc3)n3ccnc3)ccc21,,,CHEMBL1131917,Bioorg. Med. Chem. Lett.,1999.0,\"{'bei': '23.13', 'le': '0.42', 'lle': '2.76', 'sei': '32.47'}\",CHEMBL41761,,CHEMBL41761,7.39,True,http://www.openphacts.org/units/Nanomolar,214175,=,1,True,=,,IC50,nM,,41.0,CHEMBL1978,Homo sapiens,Cytochrome P450 19A1,9606,,,IC50,uM,UO_0000065,,0.041\n",
            ",135646,[],CHEMBL661700,In vitro inhibition of human Cytochrome P450 19A1,B,,,BAO_0000190,BAO_0000357,single protein format,Cn1cc(C(c2ccc(F)cc2)n2ccnc2)c2cc(Br)ccc21,,,CHEMBL1131917,Bioorg. Med. Chem. Lett.,1999.0,\"{'bei': '18.49', 'le': '0.40', 'lle': '2.20', 'sei': '31.23'}\",CHEMBL111868,,CHEMBL111868,7.11,False,http://www.openphacts.org/units/Nanomolar,214176,=,1,True,=,,IC50,nM,,78.5,CHEMBL1978,Homo sapiens,Cytochrome P450 19A1,9606,,,IC50,uM,UO_0000065,,0.0785\n",
            ",138013,[],CHEMBL661700,In vitro inhibition of human Cytochrome P450 19A1,B,,,BAO_0000190,BAO_0000357,single protein format,CCn1cc(C(c2ccc(F)cc2)n2ccnc2)c2cc(Br)ccc21,,,CHEMBL1131917,Bioorg. Med. Chem. Lett.,1999.0,\"{'bei': '18.29', 'le': '0.40', 'lle': '1.89', 'sei': '32.02'}\",CHEMBL111888,,CHEMBL111888,7.29,False,http://www.openphacts.org/units/Nanomolar,214177,=,1,True,=,,IC50,nM,,51.8,CHEMBL1978,Homo sapiens,Cytochrome P450 19A1,9606,,,IC50,uM,UO_0000065,,0.0518\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "hkVOdk6ZR396",
        "outputId": "f7138fdb-c64e-4e85-ce89-58c1bcf3d49f",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 835
        }
      },
      "source": [
        "#If any compounds has missing value for the standard_value column then we must drop it else the missing data may create problems\n",
        "df2 = df[df.standard_value.notna()]\n",
        "df2"
      ],
      "execution_count": 10,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/html": [
              "\n",
              "  <div id=\"df-2075c469-ff99-491d-a7c4-5e7b4b248d20\">\n",
              "    <div class=\"colab-df-container\">\n",
              "      <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>bao_label</th>\n",
              "      <th>canonical_smiles</th>\n",
              "      <th>data_validity_comment</th>\n",
              "      <th>data_validity_description</th>\n",
              "      <th>document_chembl_id</th>\n",
              "      <th>document_journal</th>\n",
              "      <th>document_year</th>\n",
              "      <th>ligand_efficiency</th>\n",
              "      <th>molecule_chembl_id</th>\n",
              "      <th>molecule_pref_name</th>\n",
              "      <th>parent_molecule_chembl_id</th>\n",
              "      <th>pchembl_value</th>\n",
              "      <th>potential_duplicate</th>\n",
              "      <th>qudt_units</th>\n",
              "      <th>record_id</th>\n",
              "      <th>relation</th>\n",
              "      <th>src_id</th>\n",
              "      <th>standard_flag</th>\n",
              "      <th>standard_relation</th>\n",
              "      <th>standard_text_value</th>\n",
              "      <th>standard_type</th>\n",
              "      <th>standard_units</th>\n",
              "      <th>standard_upper_value</th>\n",
              "      <th>standard_value</th>\n",
              "      <th>target_chembl_id</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>82585</td>\n",
              "      <td>[]</td>\n",
              "      <td>CHEMBL666794</td>\n",
              "      <td>Inhibition of Cytochrome P450 19A1</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>single protein format</td>\n",
              "      <td>CC12CCC(O)CC1=CCC1C2CCC2(C)C(CC3CN3)CCC12</td>\n",
              "      <td>None</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL1133116</td>\n",
              "      <td>J. Med. Chem.</td>\n",
              "      <td>2000.0</td>\n",
              "      <td>{'bei': '15.62', 'le': '0.29', 'lle': '0.86', ...</td>\n",
              "      <td>CHEMBL341591</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL341591</td>\n",
              "      <td>5.15</td>\n",
              "      <td>False</td>\n",
              "      <td>http://www.openphacts.org/units/Nanomolar</td>\n",
              "      <td>267172</td>\n",
              "      <td>=</td>\n",
              "      <td>1</td>\n",
              "      <td>True</td>\n",
              "      <td>=</td>\n",
              "      <td>None</td>\n",
              "      <td>IC50</td>\n",
              "      <td>nM</td>\n",
              "      <td>None</td>\n",
              "      <td>7100.0</td>\n",
              "      <td>CHEMBL1978</td>\n",
              "      <td>Homo sapiens</td>\n",
              "      <td>Cytochrome P450 19A1</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>7.1</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1</th>\n",
              "      <td>None</td>\n",
              "      <td>94540</td>\n",
              "      <td>[]</td>\n",
              "      <td>CHEMBL666794</td>\n",
              "      <td>Inhibition of Cytochrome P450 19A1</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>single protein format</td>\n",
              "      <td>C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43...</td>\n",
              "      <td>None</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL1133116</td>\n",
              "      <td>J. Med. Chem.</td>\n",
              "      <td>2000.0</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL2111947</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL2111947</td>\n",
              "      <td>None</td>\n",
              "      <td>False</td>\n",
              "      <td>http://www.openphacts.org/units/Nanomolar</td>\n",
              "      <td>267163</td>\n",
              "      <td>&gt;</td>\n",
              "      <td>1</td>\n",
              "      <td>True</td>\n",
              "      <td>&gt;</td>\n",
              "      <td>None</td>\n",
              "      <td>IC50</td>\n",
              "      <td>nM</td>\n",
              "      <td>None</td>\n",
              "      <td>50000.0</td>\n",
              "      <td>CHEMBL1978</td>\n",
              "      <td>Homo sapiens</td>\n",
              "      <td>Cytochrome P450 19A1</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>2</th>\n",
              "      <td>None</td>\n",
              "      <td>112960</td>\n",
              "      <td>[]</td>\n",
              "      <td>CHEMBL661700</td>\n",
              "      <td>In vitro inhibition of human Cytochrome P450 19A1</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>single protein format</td>\n",
              "      <td>CCn1c(C(c2ccc(F)cc2)n2ccnc2)c(C)c2cc(Br)ccc21</td>\n",
              "      <td>None</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL1131917</td>\n",
              "      <td>Bioorg. Med. Chem. Lett.</td>\n",
              "      <td>1999.0</td>\n",
              "      <td>{'bei': '16.06', 'le': '0.35', 'lle': '0.91', ...</td>\n",
              "      <td>CHEMBL431859</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL431859</td>\n",
              "      <td>6.62</td>\n",
              "      <td>False</td>\n",
              "      <td>http://www.openphacts.org/units/Nanomolar</td>\n",
              "      <td>214178</td>\n",
              "      <td>=</td>\n",
              "      <td>1</td>\n",
              "      <td>True</td>\n",
              "      <td>=</td>\n",
              "      <td>None</td>\n",
              "      <td>IC50</td>\n",
              "      <td>nM</td>\n",
              "      <td>None</td>\n",
              "      <td>238.0</td>\n",
              "      <td>CHEMBL1978</td>\n",
              "      <td>Homo sapiens</td>\n",
              "      <td>Cytochrome P450 19A1</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>0.238</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>3</th>\n",
              "      <td>None</td>\n",
              "      <td>116766</td>\n",
              "      <td>[]</td>\n",
              "      <td>CHEMBL661700</td>\n",
              "      <td>In vitro inhibition of human Cytochrome P450 19A1</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>single protein format</td>\n",
              "      <td>CCn1cc(C(c2ccc(F)cc2)n2ccnc2)c2ccccc21</td>\n",
              "      <td>None</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL1131917</td>\n",
              "      <td>Bioorg. Med. Chem. Lett.</td>\n",
              "      <td>1999.0</td>\n",
              "      <td>{'bei': '22.68', 'le': '0.41', 'lle': '2.61', ...</td>\n",
              "      <td>CHEMBL113637</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL113637</td>\n",
              "      <td>7.24</td>\n",
              "      <td>False</td>\n",
              "      <td>http://www.openphacts.org/units/Nanomolar</td>\n",
              "      <td>214179</td>\n",
              "      <td>=</td>\n",
              "      <td>1</td>\n",
              "      <td>True</td>\n",
              "      <td>=</td>\n",
              "      <td>None</td>\n",
              "      <td>IC50</td>\n",
              "      <td>nM</td>\n",
              "      <td>None</td>\n",
              "      <td>57.0</td>\n",
              "      <td>CHEMBL1978</td>\n",
              "      <td>Homo sapiens</td>\n",
              "      <td>Cytochrome P450 19A1</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>0.057</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>4</th>\n",
              "      <td>None</td>\n",
              "      <td>118017</td>\n",
              "      <td>[]</td>\n",
              "      <td>CHEMBL661700</td>\n",
              "      <td>In vitro inhibition of human Cytochrome P450 19A1</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>single protein format</td>\n",
              "      <td>Clc1ccccc1Cn1cc(Cn2ccnc2)c2ccccc21</td>\n",
              "      <td>None</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL1131917</td>\n",
              "      <td>Bioorg. Med. Chem. Lett.</td>\n",
              "      <td>1999.0</td>\n",
              "      <td>{'bei': '22.58', 'le': '0.43', 'lle': '2.68', ...</td>\n",
              "      <td>CHEMBL112021</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL112021</td>\n",
              "      <td>7.27</td>\n",
              "      <td>False</td>\n",
              "      <td>http://www.openphacts.org/units/Nanomolar</td>\n",
              "      <td>214173</td>\n",
              "      <td>=</td>\n",
              "      <td>1</td>\n",
              "      <td>True</td>\n",
              "      <td>=</td>\n",
              "      <td>None</td>\n",
              "      <td>IC50</td>\n",
              "      <td>nM</td>\n",
              "      <td>None</td>\n",
              "      <td>54.0</td>\n",
              "      <td>CHEMBL1978</td>\n",
              "      <td>Homo sapiens</td>\n",
              "      <td>Cytochrome P450 19A1</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>0.054</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",
              "      <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",
              "      <td>...</td>\n",
              "      <td>...</td>\n",
              "      <td>...</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2888</th>\n",
              "      <td>None</td>\n",
              "      <td>19480249</td>\n",
              "      <td>[]</td>\n",
              "      <td>CHEMBL4480339</td>\n",
              "      <td>Inhibition of recombinant human aromatase usin...</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>single protein format</td>\n",
              "      <td>N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1</td>\n",
              "      <td>None</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL4477276</td>\n",
              "      <td>Bioorg Med Chem</td>\n",
              "      <td>2016.0</td>\n",
              "      <td>{'bei': '30.36', 'le': '0.54', 'lle': '6.00', ...</td>\n",
              "      <td>CHEMBL1444</td>\n",
              "      <td>LETROZOLE</td>\n",
              "      <td>CHEMBL1444</td>\n",
              "      <td>8.66</td>\n",
              "      <td>False</td>\n",
              "      <td>http://www.openphacts.org/units/Nanomolar</td>\n",
              "      <td>3257442</td>\n",
              "      <td>=</td>\n",
              "      <td>1</td>\n",
              "      <td>True</td>\n",
              "      <td>=</td>\n",
              "      <td>None</td>\n",
              "      <td>IC50</td>\n",
              "      <td>nM</td>\n",
              "      <td>None</td>\n",
              "      <td>2.178</td>\n",
              "      <td>CHEMBL1978</td>\n",
              "      <td>Homo sapiens</td>\n",
              "      <td>Cytochrome P450 19A1</td>\n",
              "      <td>9606</td>\n",
              "      <td>None</td>\n",
              "      <td>None</td>\n",
              "      <td>pIC50</td>\n",
              "      <td>None</td>\n",
              "      <td>UO_0000065</td>\n",
              "      <td>None</td>\n",
              "      <td>8.662</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2889</th>\n",
              "      <td>None</td>\n",
              "      <td>20638467</td>\n",
              "      <td>[]</td>\n",
              "      <td>CHEMBL4612451</td>\n",
              "      <td>Inhibition of human aromatase using ASD as sub...</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>single protein format</td>\n",
              "      <td>N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1</td>\n",
              "      <td>None</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL4610109</td>\n",
              "      <td>ACS Med Chem Lett</td>\n",
              "      <td>2020.0</td>\n",
              "      <td>{'bei': '28.04', 'le': '0.50', 'lle': '5.34', ...</td>\n",
              "      <td>CHEMBL1444</td>\n",
              "      <td>LETROZOLE</td>\n",
              "      <td>CHEMBL1444</td>\n",
              "      <td>8.00</td>\n",
              "      <td>False</td>\n",
              "      <td>http://www.openphacts.org/units/Nanomolar</td>\n",
              "      <td>3473432</td>\n",
              "      <td>=</td>\n",
              "      <td>1</td>\n",
              "      <td>True</td>\n",
              "      <td>=</td>\n",
              "      <td>None</td>\n",
              "      <td>IC50</td>\n",
              "      <td>nM</td>\n",
              "      <td>None</td>\n",
              "      <td>10.0</td>\n",
              "      <td>CHEMBL1978</td>\n",
              "      <td>Homo sapiens</td>\n",
              "      <td>Cytochrome P450 19A1</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>0.01</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2890</th>\n",
              "      <td>None</td>\n",
              "      <td>20638468</td>\n",
              "      <td>[]</td>\n",
              "      <td>CHEMBL4612452</td>\n",
              "      <td>Inhibition of recombinant human aromatase prei...</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>single protein format</td>\n",
              "      <td>CCC#CCOc1cc(Cn2ccnc2)c2oc3ccccc3c(=O)c2c1</td>\n",
              "      <td>None</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL4610109</td>\n",
              "      <td>ACS Med Chem Lett</td>\n",
              "      <td>2020.0</td>\n",
              "      <td>{'bei': '14.66', 'le': '0.27', 'lle': '1.28', ...</td>\n",
              "      <td>CHEMBL4634777</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL4634777</td>\n",
              "      <td>5.26</td>\n",
              "      <td>False</td>\n",
              "      <td>http://www.openphacts.org/units/Nanomolar</td>\n",
              "      <td>3473436</td>\n",
              "      <td>=</td>\n",
              "      <td>1</td>\n",
              "      <td>True</td>\n",
              "      <td>=</td>\n",
              "      <td>None</td>\n",
              "      <td>IC50</td>\n",
              "      <td>nM</td>\n",
              "      <td>None</td>\n",
              "      <td>5550.0</td>\n",
              "      <td>CHEMBL1978</td>\n",
              "      <td>Homo sapiens</td>\n",
              "      <td>Cytochrome P450 19A1</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>5.55</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2891</th>\n",
              "      <td>None</td>\n",
              "      <td>20638469</td>\n",
              "      <td>[]</td>\n",
              "      <td>CHEMBL4612452</td>\n",
              "      <td>Inhibition of recombinant human aromatase prei...</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>single protein format</td>\n",
              "      <td>CCC#CCOc1cc(Cn2ccnc2)c2c(=O)c3ccccc3oc2c1</td>\n",
              "      <td>None</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL4610109</td>\n",
              "      <td>ACS Med Chem Lett</td>\n",
              "      <td>2020.0</td>\n",
              "      <td>{'bei': '15.47', 'le': '0.28', 'lle': '1.57', ...</td>\n",
              "      <td>CHEMBL4639677</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL4639677</td>\n",
              "      <td>5.54</td>\n",
              "      <td>False</td>\n",
              "      <td>http://www.openphacts.org/units/Nanomolar</td>\n",
              "      <td>3473437</td>\n",
              "      <td>=</td>\n",
              "      <td>1</td>\n",
              "      <td>True</td>\n",
              "      <td>=</td>\n",
              "      <td>None</td>\n",
              "      <td>IC50</td>\n",
              "      <td>nM</td>\n",
              "      <td>None</td>\n",
              "      <td>2850.0</td>\n",
              "      <td>CHEMBL1978</td>\n",
              "      <td>Homo sapiens</td>\n",
              "      <td>Cytochrome P450 19A1</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>2.85</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2892</th>\n",
              "      <td>None</td>\n",
              "      <td>20638470</td>\n",
              "      <td>[]</td>\n",
              "      <td>CHEMBL4612452</td>\n",
              "      <td>Inhibition of recombinant human aromatase prei...</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>single protein format</td>\n",
              "      <td>CCC#CCOc1ccc2c(=O)c3ccc(Cn4ccnc4)cc3oc2c1</td>\n",
              "      <td>None</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL4610109</td>\n",
              "      <td>ACS Med Chem Lett</td>\n",
              "      <td>2020.0</td>\n",
              "      <td>{'bei': '17.06', 'le': '0.31', 'lle': '2.13', ...</td>\n",
              "      <td>CHEMBL4632445</td>\n",
              "      <td>None</td>\n",
              "      <td>CHEMBL4632445</td>\n",
              "      <td>6.11</td>\n",
              "      <td>False</td>\n",
              "      <td>http://www.openphacts.org/units/Nanomolar</td>\n",
              "      <td>3473438</td>\n",
              "      <td>=</td>\n",
              "      <td>1</td>\n",
              "      <td>True</td>\n",
              "      <td>=</td>\n",
              "      <td>None</td>\n",
              "      <td>IC50</td>\n",
              "      <td>nM</td>\n",
              "      <td>None</td>\n",
              "      <td>770.0</td>\n",
              "      <td>CHEMBL1978</td>\n",
              "      <td>Homo sapiens</td>\n",
              "      <td>Cytochrome P450 19A1</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>0.77</td>\n",
              "    </tr>\n",
              "  </tbody>\n",
              "</table>\n",
              "<p>2817 rows × 45 columns</p>\n",
              "</div>\n",
              "      <button class=\"colab-df-convert\" onclick=\"convertToInteractive('df-2075c469-ff99-491d-a7c4-5e7b4b248d20')\"\n",
              "              title=\"Convert this dataframe to an interactive table.\"\n",
              "              style=\"display:none;\">\n",
              "        \n",
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              "  <style>\n",
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              "\n",
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              "  </div>\n",
              "  "
            ],
            "text/plain": [
              "     activity_comment  activity_id  ... upper_value  value\n",
              "0                None        82585  ...        None    7.1\n",
              "1                None        94540  ...        None   50.0\n",
              "2                None       112960  ...        None  0.238\n",
              "3                None       116766  ...        None  0.057\n",
              "4                None       118017  ...        None  0.054\n",
              "...               ...          ...  ...         ...    ...\n",
              "2888             None     19480249  ...        None  8.662\n",
              "2889             None     20638467  ...        None   0.01\n",
              "2890             None     20638468  ...        None   5.55\n",
              "2891             None     20638469  ...        None   2.85\n",
              "2892             None     20638470  ...        None   0.77\n",
              "\n",
              "[2817 rows x 45 columns]"
            ]
          },
          "metadata": {},
          "execution_count": 10
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "1E8rz7oMOd-5"
      },
      "source": [
        "#We shall be labeling compounds as either  being active, inactive or intermediate. Depending upon the IC50 units.\n",
        "bioactivity_class = []\n",
        "for i in df2.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\")"
      ],
      "execution_count": 12,
      "outputs": []
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "VICiiCtqc2ne",
        "outputId": "0b037dbe-e420-4171-91e8-46cfcc4ccc0f",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 424
        }
      },
      "source": [
        "selection = ['molecule_chembl_id', 'canonical_smiles', 'standard_value']\n",
        "df3 = df2[selection]\n",
        "df3"
      ],
      "execution_count": 13,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/html": [
              "\n",
              "  <div id=\"df-a93491a4-bcc8-4fbb-a70a-4795f18a2e05\">\n",
              "    <div class=\"colab-df-container\">\n",
              "      <div>\n",
              "<style scoped>\n",
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              "        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>CHEMBL341591</td>\n",
              "      <td>CC12CCC(O)CC1=CCC1C2CCC2(C)C(CC3CN3)CCC12</td>\n",
              "      <td>7100.0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1</th>\n",
              "      <td>CHEMBL2111947</td>\n",
              "      <td>C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43...</td>\n",
              "      <td>50000.0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2</th>\n",
              "      <td>CHEMBL431859</td>\n",
              "      <td>CCn1c(C(c2ccc(F)cc2)n2ccnc2)c(C)c2cc(Br)ccc21</td>\n",
              "      <td>238.0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>3</th>\n",
              "      <td>CHEMBL113637</td>\n",
              "      <td>CCn1cc(C(c2ccc(F)cc2)n2ccnc2)c2ccccc21</td>\n",
              "      <td>57.0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>4</th>\n",
              "      <td>CHEMBL112021</td>\n",
              "      <td>Clc1ccccc1Cn1cc(Cn2ccnc2)c2ccccc21</td>\n",
              "      <td>54.0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>...</th>\n",
              "      <td>...</td>\n",
              "      <td>...</td>\n",
              "      <td>...</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2888</th>\n",
              "      <td>CHEMBL1444</td>\n",
              "      <td>N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1</td>\n",
              "      <td>2.178</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2889</th>\n",
              "      <td>CHEMBL1444</td>\n",
              "      <td>N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1</td>\n",
              "      <td>10.0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2890</th>\n",
              "      <td>CHEMBL4634777</td>\n",
              "      <td>CCC#CCOc1cc(Cn2ccnc2)c2oc3ccccc3c(=O)c2c1</td>\n",
              "      <td>5550.0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2891</th>\n",
              "      <td>CHEMBL4639677</td>\n",
              "      <td>CCC#CCOc1cc(Cn2ccnc2)c2c(=O)c3ccccc3oc2c1</td>\n",
              "      <td>2850.0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2892</th>\n",
              "      <td>CHEMBL4632445</td>\n",
              "      <td>CCC#CCOc1ccc2c(=O)c3ccc(Cn4ccnc4)cc3oc2c1</td>\n",
              "      <td>770.0</td>\n",
              "    </tr>\n",
              "  </tbody>\n",
              "</table>\n",
              "<p>2817 rows × 3 columns</p>\n",
              "</div>\n",
              "      <button class=\"colab-df-convert\" onclick=\"convertToInteractive('df-a93491a4-bcc8-4fbb-a70a-4795f18a2e05')\"\n",
              "              title=\"Convert this dataframe to an interactive table.\"\n",
              "              style=\"display:none;\">\n",
              "        \n",
              "  <svg xmlns=\"http://www.w3.org/2000/svg\" height=\"24px\"viewBox=\"0 0 24 24\"\n",
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              "    .colab-df-convert:hover {\n",
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              "      fill: #174EA6;\n",
              "    }\n",
              "\n",
              "    [theme=dark] .colab-df-convert {\n",
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              "\n",
              "    [theme=dark] .colab-df-convert:hover {\n",
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              "      fill: #FFFFFF;\n",
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              "  </style>\n",
              "\n",
              "      <script>\n",
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              "          document.querySelector('#df-a93491a4-bcc8-4fbb-a70a-4795f18a2e05 button.colab-df-convert');\n",
              "        buttonEl.style.display =\n",
              "          google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "\n",
              "        async function convertToInteractive(key) {\n",
              "          const element = document.querySelector('#df-a93491a4-bcc8-4fbb-a70a-4795f18a2e05');\n",
              "          const dataTable =\n",
              "            await google.colab.kernel.invokeFunction('convertToInteractive',\n",
              "                                                     [key], {});\n",
              "          if (!dataTable) return;\n",
              "\n",
              "          const docLinkHtml = 'Like what you see? Visit the ' +\n",
              "            '<a target=\"_blank\" href=https://colab.research.google.com/notebooks/data_table.ipynb>data table notebook</a>'\n",
              "            + ' to learn more about interactive tables.';\n",
              "          element.innerHTML = '';\n",
              "          dataTable['output_type'] = 'display_data';\n",
              "          await google.colab.output.renderOutput(dataTable, element);\n",
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              "          docLink.innerHTML = docLinkHtml;\n",
              "          element.appendChild(docLink);\n",
              "        }\n",
              "      </script>\n",
              "    </div>\n",
              "  </div>\n",
              "  "
            ],
            "text/plain": [
              "     molecule_chembl_id  ... standard_value\n",
              "0          CHEMBL341591  ...         7100.0\n",
              "1         CHEMBL2111947  ...        50000.0\n",
              "2          CHEMBL431859  ...          238.0\n",
              "3          CHEMBL113637  ...           57.0\n",
              "4          CHEMBL112021  ...           54.0\n",
              "...                 ...  ...            ...\n",
              "2888         CHEMBL1444  ...          2.178\n",
              "2889         CHEMBL1444  ...           10.0\n",
              "2890      CHEMBL4634777  ...         5550.0\n",
              "2891      CHEMBL4639677  ...         2850.0\n",
              "2892      CHEMBL4632445  ...          770.0\n",
              "\n",
              "[2817 rows x 3 columns]"
            ]
          },
          "metadata": {},
          "execution_count": 13
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "Li64nUiZQ-y2",
        "outputId": "7cf1d10e-2ee4-4da4-f1d2-3c05a0681acd",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 424
        }
      },
      "source": [
        "df3.to_csv('temp_Aromatase_bioactivity_data_preprocessed.csv', index=False)\n",
        "\n",
        "bioactivity_class = pd.Series(bioactivity_class, name='bioactivity_class')\n",
        "df4 = pd.concat([df3, bioactivity_class], axis=1)\n",
        "df4"
      ],
      "execution_count": 14,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/html": [
              "\n",
              "  <div id=\"df-906a9759-432a-4f9b-ab09-d85bedcdcc4f\">\n",
              "    <div class=\"colab-df-container\">\n",
              "      <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",
              "      <th>bioactivity_class</th>\n",
              "    </tr>\n",
              "  </thead>\n",
              "  <tbody>\n",
              "    <tr>\n",
              "      <th>0</th>\n",
              "      <td>CHEMBL341591</td>\n",
              "      <td>CC12CCC(O)CC1=CCC1C2CCC2(C)C(CC3CN3)CCC12</td>\n",
              "      <td>7100.0</td>\n",
              "      <td>intermediate</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1</th>\n",
              "      <td>CHEMBL2111947</td>\n",
              "      <td>C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43...</td>\n",
              "      <td>50000.0</td>\n",
              "      <td>inactive</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2</th>\n",
              "      <td>CHEMBL431859</td>\n",
              "      <td>CCn1c(C(c2ccc(F)cc2)n2ccnc2)c(C)c2cc(Br)ccc21</td>\n",
              "      <td>238.0</td>\n",
              "      <td>active</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>3</th>\n",
              "      <td>CHEMBL113637</td>\n",
              "      <td>CCn1cc(C(c2ccc(F)cc2)n2ccnc2)c2ccccc21</td>\n",
              "      <td>57.0</td>\n",
              "      <td>active</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>4</th>\n",
              "      <td>CHEMBL112021</td>\n",
              "      <td>Clc1ccccc1Cn1cc(Cn2ccnc2)c2ccccc21</td>\n",
              "      <td>54.0</td>\n",
              "      <td>active</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>2888</th>\n",
              "      <td>CHEMBL1444</td>\n",
              "      <td>N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1</td>\n",
              "      <td>2.178</td>\n",
              "      <td>NaN</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2889</th>\n",
              "      <td>CHEMBL1444</td>\n",
              "      <td>N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1</td>\n",
              "      <td>10.0</td>\n",
              "      <td>NaN</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2890</th>\n",
              "      <td>CHEMBL4634777</td>\n",
              "      <td>CCC#CCOc1cc(Cn2ccnc2)c2oc3ccccc3c(=O)c2c1</td>\n",
              "      <td>5550.0</td>\n",
              "      <td>NaN</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2891</th>\n",
              "      <td>CHEMBL4639677</td>\n",
              "      <td>CCC#CCOc1cc(Cn2ccnc2)c2c(=O)c3ccccc3oc2c1</td>\n",
              "      <td>2850.0</td>\n",
              "      <td>NaN</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2892</th>\n",
              "      <td>CHEMBL4632445</td>\n",
              "      <td>CCC#CCOc1ccc2c(=O)c3ccc(Cn4ccnc4)cc3oc2c1</td>\n",
              "      <td>770.0</td>\n",
              "      <td>NaN</td>\n",
              "    </tr>\n",
              "  </tbody>\n",
              "</table>\n",
              "<p>2893 rows × 4 columns</p>\n",
              "</div>\n",
              "      <button class=\"colab-df-convert\" onclick=\"convertToInteractive('df-906a9759-432a-4f9b-ab09-d85bedcdcc4f')\"\n",
              "              title=\"Convert this dataframe to an interactive table.\"\n",
              "              style=\"display:none;\">\n",
              "        \n",
              "  <svg xmlns=\"http://www.w3.org/2000/svg\" height=\"24px\"viewBox=\"0 0 24 24\"\n",
              "       width=\"24px\">\n",
              "    <path d=\"M0 0h24v24H0V0z\" fill=\"none\"/>\n",
              "    <path d=\"M18.56 5.44l.94 2.06.94-2.06 2.06-.94-2.06-.94-.94-2.06-.94 2.06-2.06.94zm-11 1L8.5 8.5l.94-2.06 2.06-.94-2.06-.94L8.5 2.5l-.94 2.06-2.06.94zm10 10l.94 2.06.94-2.06 2.06-.94-2.06-.94-.94-2.06-.94 2.06-2.06.94z\"/><path d=\"M17.41 7.96l-1.37-1.37c-.4-.4-.92-.59-1.43-.59-.52 0-1.04.2-1.43.59L10.3 9.45l-7.72 7.72c-.78.78-.78 2.05 0 2.83L4 21.41c.39.39.9.59 1.41.59.51 0 1.02-.2 1.41-.59l7.78-7.78 2.81-2.81c.8-.78.8-2.07 0-2.86zM5.41 20L4 18.59l7.72-7.72 1.47 1.35L5.41 20z\"/>\n",
              "  </svg>\n",
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              "      \n",
              "  <style>\n",
              "    .colab-df-container {\n",
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              "      flex-wrap:wrap;\n",
              "      gap: 12px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert {\n",
              "      background-color: #E8F0FE;\n",
              "      border: none;\n",
              "      border-radius: 50%;\n",
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              "      fill: #1967D2;\n",
              "      height: 32px;\n",
              "      padding: 0 0 0 0;\n",
              "      width: 32px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert:hover {\n",
              "      background-color: #E2EBFA;\n",
              "      box-shadow: 0px 1px 2px rgba(60, 64, 67, 0.3), 0px 1px 3px 1px rgba(60, 64, 67, 0.15);\n",
              "      fill: #174EA6;\n",
              "    }\n",
              "\n",
              "    [theme=dark] .colab-df-convert {\n",
              "      background-color: #3B4455;\n",
              "      fill: #D2E3FC;\n",
              "    }\n",
              "\n",
              "    [theme=dark] .colab-df-convert:hover {\n",
              "      background-color: #434B5C;\n",
              "      box-shadow: 0px 1px 3px 1px rgba(0, 0, 0, 0.15);\n",
              "      filter: drop-shadow(0px 1px 2px rgba(0, 0, 0, 0.3));\n",
              "      fill: #FFFFFF;\n",
              "    }\n",
              "  </style>\n",
              "\n",
              "      <script>\n",
              "        const buttonEl =\n",
              "          document.querySelector('#df-906a9759-432a-4f9b-ab09-d85bedcdcc4f button.colab-df-convert');\n",
              "        buttonEl.style.display =\n",
              "          google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "\n",
              "        async function convertToInteractive(key) {\n",
              "          const element = document.querySelector('#df-906a9759-432a-4f9b-ab09-d85bedcdcc4f');\n",
              "          const dataTable =\n",
              "            await google.colab.kernel.invokeFunction('convertToInteractive',\n",
              "                                                     [key], {});\n",
              "          if (!dataTable) return;\n",
              "\n",
              "          const docLinkHtml = 'Like what you see? Visit the ' +\n",
              "            '<a target=\"_blank\" href=https://colab.research.google.com/notebooks/data_table.ipynb>data table notebook</a>'\n",
              "            + ' to learn more about interactive tables.';\n",
              "          element.innerHTML = '';\n",
              "          dataTable['output_type'] = 'display_data';\n",
              "          await google.colab.output.renderOutput(dataTable, element);\n",
              "          const docLink = document.createElement('div');\n",
              "          docLink.innerHTML = docLinkHtml;\n",
              "          element.appendChild(docLink);\n",
              "        }\n",
              "      </script>\n",
              "    </div>\n",
              "  </div>\n",
              "  "
            ],
            "text/plain": [
              "     molecule_chembl_id  ... bioactivity_class\n",
              "0          CHEMBL341591  ...      intermediate\n",
              "1         CHEMBL2111947  ...          inactive\n",
              "2          CHEMBL431859  ...            active\n",
              "3          CHEMBL113637  ...            active\n",
              "4          CHEMBL112021  ...            active\n",
              "...                 ...  ...               ...\n",
              "2888         CHEMBL1444  ...               NaN\n",
              "2889         CHEMBL1444  ...               NaN\n",
              "2890      CHEMBL4634777  ...               NaN\n",
              "2891      CHEMBL4639677  ...               NaN\n",
              "2892      CHEMBL4632445  ...               NaN\n",
              "\n",
              "[2893 rows x 4 columns]"
            ]
          },
          "metadata": {},
          "execution_count": 14
        }
      ]
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "nSNia7suXstR"
      },
      "source": [
        "#saving the new Data frame as csv\n",
        "df4.to_csv('Aromatase_bioactivity_data_preprocessed.csv', index=False)"
      ],
      "execution_count": 15,
      "outputs": []
    },
    {
      "cell_type": "code",
      "metadata": {
        "id": "UuZf5-MEd-H5",
        "outputId": "aa47d053-fcf3-4db8-c1e1-8ed26d6e7bd5",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "source": [
        "! ls -l"
      ],
      "execution_count": 16,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "total 1796\n",
            "-rw-r--r-- 1 root root  203430 Jan 10 07:33 Aromatase_bioactivity_data_preprocessed.csv\n",
            "-rw-r--r-- 1 root root 1449473 Jan 10 07:33 Aromatase_bioactivity_data_raw.csv\n",
            "drwxr-xr-x 1 root root    4096 Dec 23 14:32 sample_data\n",
            "-rw-r--r-- 1 root root  177341 Jan 10 07:33 temp_Aromatase_bioactivity_data_preprocessed.csv\n"
          ]
        }
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "ZywB5K_Dlawb"
      },
      "source": [
        "---"
      ]
    }
  ]
}