Molecular descriptors.ipynb

{
  "cells": [
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "view-in-github",
        "colab_type": "text"
      },
      "source": [
        "<a href=\"https://colab.research.google.com/github/gashawmg/molecular-descriptors/blob/main/Molecular%20descriptors.ipynb\" target=\"_parent\"><img src=\"https://colab.research.google.com/assets/colab-badge.svg\" alt=\"Open In Colab\"/></a>"
      ]
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "REl2RANeGN7S"
      },
      "source": [
        "<div style=\"background-color:lightgreen; border-style: dotted;border-color: yellow;text-align:center;color:blue;font-size:20px;border-radius: 50px;padding: 20px 20px;\"><strong> Gashaw M. Goshu, PhD in Chemistry</strong></div>\n",
        "\n",
        "# Calculating molecular descriptors using RDkit and Mordred "
      ],
      "id": "REl2RANeGN7S"
    },
    {
      "cell_type": "code",
      "source": [
        "!pip install rdkit-pypi\n",
        "!pip install mordred"
      ],
      "metadata": {
        "id": "H2LMvAZBGWpc",
        "outputId": "9aee499b-2f62-481d-83bb-cc65c8117acc",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "id": "H2LMvAZBGWpc",
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Looking in indexes: https://pypi.org/simple, https://us-python.pkg.dev/colab-wheels/public/simple/\n",
            "Requirement already satisfied: rdkit-pypi in /usr/local/lib/python3.7/dist-packages (2022.3.2.1)\n",
            "Requirement already satisfied: Pillow in /usr/local/lib/python3.7/dist-packages (from rdkit-pypi) (7.1.2)\n",
            "Requirement already satisfied: numpy in /usr/local/lib/python3.7/dist-packages (from rdkit-pypi) (1.21.6)\n",
            "Looking in indexes: https://pypi.org/simple, https://us-python.pkg.dev/colab-wheels/public/simple/\n",
            "Requirement already satisfied: mordred in /usr/local/lib/python3.7/dist-packages (1.2.0)\n",
            "Requirement already satisfied: numpy==1.* in /usr/local/lib/python3.7/dist-packages (from mordred) (1.21.6)\n",
            "Requirement already satisfied: networkx==2.* in /usr/local/lib/python3.7/dist-packages (from mordred) (2.6.3)\n",
            "Requirement already satisfied: six==1.* in /usr/local/lib/python3.7/dist-packages (from mordred) (1.15.0)\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "5QKaKQNzGN7T"
      },
      "outputs": [],
      "source": [
        "# https://www.rdkit.org/\n",
        "#https://github.com/rdkit/rdkit\n",
        "from rdkit.Chem import AllChem\n",
        "from rdkit import Chem\n",
        "from rdkit.Chem import Descriptors\n",
        "from rdkit.ML.Descriptors import MoleculeDescriptors\n",
        "\n",
        "# https://pandas.pydata.org\n",
        "import pandas as pd\n",
        "\n",
        "# https://numpy.org/doc/stable/release.html\n",
        "import numpy as np\n",
        "\n",
        "#https://github.com/mordred-descriptor/mordred\n",
        "from mordred import Calculator, descriptors"
      ],
      "id": "5QKaKQNzGN7T"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "EqH5HW25GN7T"
      },
      "outputs": [],
      "source": [
        "# import session_info\n",
        "# session_info.show()"
      ],
      "id": "EqH5HW25GN7T"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "HvtyckkWGN7U",
        "outputId": "c1cdb087-e108-45f8-a249-1619f19c71f1",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "(2904, 2)"
            ]
          },
          "metadata": {},
          "execution_count": 12
        }
      ],
      "source": [
        "# https://zivgitlab.uni-muenster.de/m_kueh11/fp-dm-tool\n",
        "# It was an excel file, but converted it to csv file \n",
        "# It is the energy gap between HOMO-LUMO\n",
        "url = 'https://raw.githubusercontent.com/gashawmg/molecular-descriptors/main/Orbital_Energies_input_data.csv'\n",
        "dataset = pd.read_csv(url)\n",
        "dataset.shape"
      ],
      "id": "HvtyckkWGN7U"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "BH4NCEv5GN7U",
        "outputId": "e96cf3bf-5b70-4195-fa0d-7b46c1570e5a",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 206
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "                                         SMILES   Energygap\n",
              "0                           Cc1ccc(cc1)C(F)(F)F  197.749421\n",
              "1                                   OC(=O)CCCCl  247.493942\n",
              "2  CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O  164.712327\n",
              "3                             Nc1ccc(Cl)c(Cl)c1  169.027707\n",
              "4                         C[C@@H](CCO)CCC=C(C)C  209.569808"
            ],
            "text/html": [
              "\n",
              "  <div id=\"df-2e8787aa-933a-4953-814c-c27a74c39857\">\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>SMILES</th>\n",
              "      <th>Energygap</th>\n",
              "    </tr>\n",
              "  </thead>\n",
              "  <tbody>\n",
              "    <tr>\n",
              "      <th>0</th>\n",
              "      <td>Cc1ccc(cc1)C(F)(F)F</td>\n",
              "      <td>197.749421</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1</th>\n",
              "      <td>OC(=O)CCCCl</td>\n",
              "      <td>247.493942</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2</th>\n",
              "      <td>CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O</td>\n",
              "      <td>164.712327</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>3</th>\n",
              "      <td>Nc1ccc(Cl)c(Cl)c1</td>\n",
              "      <td>169.027707</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>4</th>\n",
              "      <td>C[C@@H](CCO)CCC=C(C)C</td>\n",
              "      <td>209.569808</td>\n",
              "    </tr>\n",
              "  </tbody>\n",
              "</table>\n",
              "</div>\n",
              "      <button class=\"colab-df-convert\" onclick=\"convertToInteractive('df-2e8787aa-933a-4953-814c-c27a74c39857')\"\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",
              "      </button>\n",
              "      \n",
              "  <style>\n",
              "    .colab-df-container {\n",
              "      display:flex;\n",
              "      flex-wrap:wrap;\n",
              "      gap: 12px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert {\n",
              "      background-color: #E8F0FE;\n",
              "      border: none;\n",
              "      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-2e8787aa-933a-4953-814c-c27a74c39857 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-2e8787aa-933a-4953-814c-c27a74c39857');\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",
              "  "
            ]
          },
          "metadata": {},
          "execution_count": 13
        }
      ],
      "source": [
        "dataset.head()"
      ],
      "id": "BH4NCEv5GN7U"
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "_5BvScqxGN7U"
      },
      "source": [
        "## 1. Generate canonical SMILES"
      ],
      "id": "_5BvScqxGN7U"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "I16JLREkGN7U"
      },
      "outputs": [],
      "source": [
        "# There might be one or more valid SMILES that can represent one compound\n",
        "# Thanks to Pat Walters for this information,checkout his excellent blog: https://www.blogger.com/profile/18223198920629617711\n",
        "def canonical_smiles(smiles):\n",
        "    mols = [Chem.MolFromSmiles(smi) for smi in smiles] \n",
        "    smiles = [Chem.MolToSmiles(mol) for mol in mols]\n",
        "    return smiles"
      ],
      "id": "I16JLREkGN7U"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "weYdMhyXGN7U",
        "outputId": "068c0576-c054-4c7a-95f0-922ec031185d",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 167
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "<rdkit.Chem.rdchem.Mol at 0x7ffa6629fe90>"
            ],
            "image/png": "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\n"
          },
          "metadata": {},
          "execution_count": 35
        }
      ],
      "source": [
        "from rdkit.Chem import Draw\n",
        "from rdkit.Chem.Draw import IPythonConsole\n",
        "\n",
        "Chem.MolFromSmiles('C=CCC')"
      ],
      "id": "weYdMhyXGN7U"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "jlVYVL6QGN7U",
        "outputId": "cc70f6e0-07a5-408c-c9cb-26d8acae3f4a",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 167
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "<rdkit.Chem.rdchem.Mol at 0x7ffa5c3ed530>"
            ],
            "image/png": "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\n"
          },
          "metadata": {},
          "execution_count": 36
        }
      ],
      "source": [
        "Chem.MolFromSmiles('CCC=C')"
      ],
      "id": "jlVYVL6QGN7U"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "updDZ-KgGN7V",
        "outputId": "b39a5faa-ce43-4403-82a6-d133c5d33f3b",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "['C=CCC']"
            ]
          },
          "metadata": {},
          "execution_count": 17
        }
      ],
      "source": [
        "canonical_smiles(['C=CCC'])"
      ],
      "id": "updDZ-KgGN7V"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "tXbPJC5WGN7V",
        "outputId": "db3cf248-b625-47db-b573-128a886eae4b",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "['C=CCC']"
            ]
          },
          "metadata": {},
          "execution_count": 18
        }
      ],
      "source": [
        "canonical_smiles(['CCC=C'])"
      ],
      "id": "tXbPJC5WGN7V"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "F1rEcEO6GN7V",
        "outputId": "4b60c513-0243-4f24-9806-d13e5a250d9e",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "2904"
            ]
          },
          "metadata": {},
          "execution_count": 19
        }
      ],
      "source": [
        "# Canonical SMILES\n",
        "Canon_SMILES = canonical_smiles(dataset.SMILES)\n",
        "len(Canon_SMILES)"
      ],
      "id": "F1rEcEO6GN7V"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "G5kFafFmGN7V",
        "outputId": "bf617cd4-b232-4abf-a6ee-7172be7fc8ee",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 424
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "                                            SMILES   Energygap\n",
              "0                              Cc1ccc(C(F)(F)F)cc1  197.749421\n",
              "1                                      O=C(O)CCCCl  247.493942\n",
              "2     CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O  164.712327\n",
              "3                                Nc1ccc(Cl)c(Cl)c1  169.027707\n",
              "4                            CC(C)=CCC[C@@H](C)CCO  209.569808\n",
              "...                                            ...         ...\n",
              "2899    c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1  168.649319\n",
              "2900                               Brc1cccc2sccc12  162.928319\n",
              "2901               CCOC(=O)N1c2ccccc2C=C[C@@H]1OCC  165.098245\n",
              "2902                                 c1ccc2sccc2c1  167.958431\n",
              "2903                                 Cc1cccc(C)c1O  188.369417\n",
              "\n",
              "[2904 rows x 2 columns]"
            ],
            "text/html": [
              "\n",
              "  <div id=\"df-8f47db4a-6ad0-43c3-9209-0fd7f40b4095\">\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>SMILES</th>\n",
              "      <th>Energygap</th>\n",
              "    </tr>\n",
              "  </thead>\n",
              "  <tbody>\n",
              "    <tr>\n",
              "      <th>0</th>\n",
              "      <td>Cc1ccc(C(F)(F)F)cc1</td>\n",
              "      <td>197.749421</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1</th>\n",
              "      <td>O=C(O)CCCCl</td>\n",
              "      <td>247.493942</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2</th>\n",
              "      <td>CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O</td>\n",
              "      <td>164.712327</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>3</th>\n",
              "      <td>Nc1ccc(Cl)c(Cl)c1</td>\n",
              "      <td>169.027707</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>4</th>\n",
              "      <td>CC(C)=CCC[C@@H](C)CCO</td>\n",
              "      <td>209.569808</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>...</th>\n",
              "      <td>...</td>\n",
              "      <td>...</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2899</th>\n",
              "      <td>c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1</td>\n",
              "      <td>168.649319</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2900</th>\n",
              "      <td>Brc1cccc2sccc12</td>\n",
              "      <td>162.928319</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2901</th>\n",
              "      <td>CCOC(=O)N1c2ccccc2C=C[C@@H]1OCC</td>\n",
              "      <td>165.098245</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2902</th>\n",
              "      <td>c1ccc2sccc2c1</td>\n",
              "      <td>167.958431</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2903</th>\n",
              "      <td>Cc1cccc(C)c1O</td>\n",
              "      <td>188.369417</td>\n",
              "    </tr>\n",
              "  </tbody>\n",
              "</table>\n",
              "<p>2904 rows × 2 columns</p>\n",
              "</div>\n",
              "      <button class=\"colab-df-convert\" onclick=\"convertToInteractive('df-8f47db4a-6ad0-43c3-9209-0fd7f40b4095')\"\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",
              "      </button>\n",
              "      \n",
              "  <style>\n",
              "    .colab-df-container {\n",
              "      display:flex;\n",
              "      flex-wrap:wrap;\n",
              "      gap: 12px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert {\n",
              "      background-color: #E8F0FE;\n",
              "      border: none;\n",
              "      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-8f47db4a-6ad0-43c3-9209-0fd7f40b4095 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-8f47db4a-6ad0-43c3-9209-0fd7f40b4095');\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",
              "  "
            ]
          },
          "metadata": {},
          "execution_count": 20
        }
      ],
      "source": [
        "# Put the smiles in the dataframe\n",
        "dataset['SMILES'] = Canon_SMILES\n",
        "dataset"
      ],
      "id": "G5kFafFmGN7V"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "LlGfpkjQGN7V",
        "outputId": "6a4cdd63-be2a-474c-da58-0be7c18db271",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "31"
            ]
          },
          "metadata": {},
          "execution_count": 21
        }
      ],
      "source": [
        "# Create a list for duplicate smiles\n",
        "duplicates_smiles = dataset[dataset['SMILES'].duplicated()]['SMILES'].values\n",
        "len(duplicates_smiles)"
      ],
      "id": "LlGfpkjQGN7V"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "aPM_xYMyGN7V",
        "outputId": "019505e4-6bd5-41e7-962d-9d965c60ea7d",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 1000
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "                                          SMILES   Energygap\n",
              "218                                  C1=CCCCCCC1  214.097913\n",
              "2125                                 C1=CCCCCCC1  214.097913\n",
              "1901                     C1CC[C@H]2CCCC[C@@H]2C1  251.144790\n",
              "552                      C1CC[C@H]2CCCC[C@@H]2C1  251.144790\n",
              "554                                 C=CN1CCCC1=O  190.834900\n",
              "1808                                C=CN1CCCC1=O  190.835527\n",
              "2203                                 C=Cc1ccccc1  168.467969\n",
              "1354                                 C=Cc1ccccc1  168.475499\n",
              "2341                                 C=Cc1ccccc1  168.490559\n",
              "1265                                 C=Cc1ccncc1  174.833420\n",
              "265                                  C=Cc1ccncc1  174.852873\n",
              "2400              CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1  208.680001\n",
              "1621              CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1  207.397372\n",
              "1184                       CC(C)C[C@@H](N)C(=O)O  224.367726\n",
              "1759                       CC(C)C[C@@H](N)C(=O)O  224.480050\n",
              "2324                                      CC(C)I  192.150158\n",
              "85                                        CC(C)I  192.146393\n",
              "2885                        CC(C)[C@@H](N)C(=O)O  225.261926\n",
              "2408                        CC(C)[C@@H](N)C(=O)O  225.268828\n",
              "21                          CC(C)[C@@H](N)C(=O)O  225.284516\n",
              "1856                            CC(C)[C@@H](N)CO  233.361812\n",
              "2813                            CC(C)[C@@H](N)CO  233.363695\n",
              "1841             CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O  239.017551\n",
              "1448             CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O  239.014413\n",
              "1881               CC1(C)[C@H]2CC=C(CO)[C@@H]1C2  204.956990\n",
              "819                CC1(C)[C@H]2CC=C(CO)[C@@H]1C2  204.956990\n",
              "1635                  CCCCCCCC/C=C/CCCCCCCC(=O)O  214.106698\n",
              "2310                  CCCCCCCC/C=C/CCCCCCCC(=O)O  216.249641\n",
              "262                                           CI  195.299626\n",
              "853                                           CI  195.293351\n",
              "2061  CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O  245.235537\n",
              "1944  CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O  245.222987\n",
              "1918                         CSCC[C@@H](N)C(=O)O  194.000682\n",
              "276                          CSCC[C@@H](N)C(=O)O  200.738247\n",
              "11                        N[C@@H](CC(=O)O)C(=O)O  218.324814\n",
              "1469                      N[C@@H](CC(=O)O)C(=O)O  218.341129\n",
              "135                      N[C@@H](CCC(=O)O)C(=O)O  229.915533\n",
              "475                      N[C@@H](CCC(=O)O)C(=O)O  229.923063\n",
              "871                            N[C@@H](CO)C(=O)O  229.721005\n",
              "1730                           N[C@@H](CO)C(=O)O  233.944768\n",
              "1109                    N[C@@H](Cc1ccccc1)C(=O)O  197.559913\n",
              "313                     N[C@@H](Cc1ccccc1)C(=O)O  197.526656\n",
              "2540                         N[C@H]1CCCC[C@@H]1N  218.194919\n",
              "2194                         N[C@H]1CCCC[C@@H]1N  218.194919\n",
              "1361                  O=C(/C=C/c1ccccc1)c1ccccc1  146.505154\n",
              "921                   O=C(/C=C/c1ccccc1)c1ccccc1  146.505781\n",
              "643                            O=C(O)[C@H]1CCCN1  213.074446\n",
              "254                            O=C(O)[C@H]1CCCN1  219.567282\n",
              "1542                           O=C(O)[C@H]1CCCN1  219.566654\n",
              "914                               O=C(O)c1ccccc1  186.421629\n",
              "2011                              O=C(O)c1ccccc1  186.426021\n",
              "2231                                 O=C1C=CCCC1  188.298508\n",
              "541                                  O=C1C=CCCC1  188.297881\n",
              "1183                         O=C1OC(=O)c2ncccc21  182.409964\n",
              "2715                         O=C1OC(=O)c2ncccc21  182.408709\n",
              "594    OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O  231.955564\n",
              "2381   OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O  231.931719\n",
              "1294                            c1cnc2[nH]ccc2c1  169.528459\n",
              "1732                            c1cnc2[nH]ccc2c1  169.528459"
            ],
            "text/html": [
              "\n",
              "  <div id=\"df-60794d02-6f9e-493e-9cba-7eb9a3222c58\">\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>SMILES</th>\n",
              "      <th>Energygap</th>\n",
              "    </tr>\n",
              "  </thead>\n",
              "  <tbody>\n",
              "    <tr>\n",
              "      <th>218</th>\n",
              "      <td>C1=CCCCCCC1</td>\n",
              "      <td>214.097913</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2125</th>\n",
              "      <td>C1=CCCCCCC1</td>\n",
              "      <td>214.097913</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1901</th>\n",
              "      <td>C1CC[C@H]2CCCC[C@@H]2C1</td>\n",
              "      <td>251.144790</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>552</th>\n",
              "      <td>C1CC[C@H]2CCCC[C@@H]2C1</td>\n",
              "      <td>251.144790</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>554</th>\n",
              "      <td>C=CN1CCCC1=O</td>\n",
              "      <td>190.834900</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1808</th>\n",
              "      <td>C=CN1CCCC1=O</td>\n",
              "      <td>190.835527</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2203</th>\n",
              "      <td>C=Cc1ccccc1</td>\n",
              "      <td>168.467969</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1354</th>\n",
              "      <td>C=Cc1ccccc1</td>\n",
              "      <td>168.475499</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2341</th>\n",
              "      <td>C=Cc1ccccc1</td>\n",
              "      <td>168.490559</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1265</th>\n",
              "      <td>C=Cc1ccncc1</td>\n",
              "      <td>174.833420</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>265</th>\n",
              "      <td>C=Cc1ccncc1</td>\n",
              "      <td>174.852873</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2400</th>\n",
              "      <td>CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1</td>\n",
              "      <td>208.680001</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1621</th>\n",
              "      <td>CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1</td>\n",
              "      <td>207.397372</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1184</th>\n",
              "      <td>CC(C)C[C@@H](N)C(=O)O</td>\n",
              "      <td>224.367726</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1759</th>\n",
              "      <td>CC(C)C[C@@H](N)C(=O)O</td>\n",
              "      <td>224.480050</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2324</th>\n",
              "      <td>CC(C)I</td>\n",
              "      <td>192.150158</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>85</th>\n",
              "      <td>CC(C)I</td>\n",
              "      <td>192.146393</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2885</th>\n",
              "      <td>CC(C)[C@@H](N)C(=O)O</td>\n",
              "      <td>225.261926</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2408</th>\n",
              "      <td>CC(C)[C@@H](N)C(=O)O</td>\n",
              "      <td>225.268828</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>21</th>\n",
              "      <td>CC(C)[C@@H](N)C(=O)O</td>\n",
              "      <td>225.284516</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1856</th>\n",
              "      <td>CC(C)[C@@H](N)CO</td>\n",
              "      <td>233.361812</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2813</th>\n",
              "      <td>CC(C)[C@@H](N)CO</td>\n",
              "      <td>233.363695</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1841</th>\n",
              "      <td>CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O</td>\n",
              "      <td>239.017551</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1448</th>\n",
              "      <td>CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O</td>\n",
              "      <td>239.014413</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1881</th>\n",
              "      <td>CC1(C)[C@H]2CC=C(CO)[C@@H]1C2</td>\n",
              "      <td>204.956990</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>819</th>\n",
              "      <td>CC1(C)[C@H]2CC=C(CO)[C@@H]1C2</td>\n",
              "      <td>204.956990</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1635</th>\n",
              "      <td>CCCCCCCC/C=C/CCCCCCCC(=O)O</td>\n",
              "      <td>214.106698</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2310</th>\n",
              "      <td>CCCCCCCC/C=C/CCCCCCCC(=O)O</td>\n",
              "      <td>216.249641</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>262</th>\n",
              "      <td>CI</td>\n",
              "      <td>195.299626</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>853</th>\n",
              "      <td>CI</td>\n",
              "      <td>195.293351</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2061</th>\n",
              "      <td>CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O</td>\n",
              "      <td>245.235537</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1944</th>\n",
              "      <td>CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O</td>\n",
              "      <td>245.222987</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1918</th>\n",
              "      <td>CSCC[C@@H](N)C(=O)O</td>\n",
              "      <td>194.000682</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>276</th>\n",
              "      <td>CSCC[C@@H](N)C(=O)O</td>\n",
              "      <td>200.738247</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>11</th>\n",
              "      <td>N[C@@H](CC(=O)O)C(=O)O</td>\n",
              "      <td>218.324814</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1469</th>\n",
              "      <td>N[C@@H](CC(=O)O)C(=O)O</td>\n",
              "      <td>218.341129</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>135</th>\n",
              "      <td>N[C@@H](CCC(=O)O)C(=O)O</td>\n",
              "      <td>229.915533</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>475</th>\n",
              "      <td>N[C@@H](CCC(=O)O)C(=O)O</td>\n",
              "      <td>229.923063</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>871</th>\n",
              "      <td>N[C@@H](CO)C(=O)O</td>\n",
              "      <td>229.721005</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1730</th>\n",
              "      <td>N[C@@H](CO)C(=O)O</td>\n",
              "      <td>233.944768</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1109</th>\n",
              "      <td>N[C@@H](Cc1ccccc1)C(=O)O</td>\n",
              "      <td>197.559913</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>313</th>\n",
              "      <td>N[C@@H](Cc1ccccc1)C(=O)O</td>\n",
              "      <td>197.526656</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2540</th>\n",
              "      <td>N[C@H]1CCCC[C@@H]1N</td>\n",
              "      <td>218.194919</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2194</th>\n",
              "      <td>N[C@H]1CCCC[C@@H]1N</td>\n",
              "      <td>218.194919</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1361</th>\n",
              "      <td>O=C(/C=C/c1ccccc1)c1ccccc1</td>\n",
              "      <td>146.505154</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>921</th>\n",
              "      <td>O=C(/C=C/c1ccccc1)c1ccccc1</td>\n",
              "      <td>146.505781</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>643</th>\n",
              "      <td>O=C(O)[C@H]1CCCN1</td>\n",
              "      <td>213.074446</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>254</th>\n",
              "      <td>O=C(O)[C@H]1CCCN1</td>\n",
              "      <td>219.567282</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1542</th>\n",
              "      <td>O=C(O)[C@H]1CCCN1</td>\n",
              "      <td>219.566654</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>914</th>\n",
              "      <td>O=C(O)c1ccccc1</td>\n",
              "      <td>186.421629</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2011</th>\n",
              "      <td>O=C(O)c1ccccc1</td>\n",
              "      <td>186.426021</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2231</th>\n",
              "      <td>O=C1C=CCCC1</td>\n",
              "      <td>188.298508</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>541</th>\n",
              "      <td>O=C1C=CCCC1</td>\n",
              "      <td>188.297881</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1183</th>\n",
              "      <td>O=C1OC(=O)c2ncccc21</td>\n",
              "      <td>182.409964</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2715</th>\n",
              "      <td>O=C1OC(=O)c2ncccc21</td>\n",
              "      <td>182.408709</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>594</th>\n",
              "      <td>OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O</td>\n",
              "      <td>231.955564</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2381</th>\n",
              "      <td>OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O</td>\n",
              "      <td>231.931719</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1294</th>\n",
              "      <td>c1cnc2[nH]ccc2c1</td>\n",
              "      <td>169.528459</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1732</th>\n",
              "      <td>c1cnc2[nH]ccc2c1</td>\n",
              "      <td>169.528459</td>\n",
              "    </tr>\n",
              "  </tbody>\n",
              "</table>\n",
              "</div>\n",
              "      <button class=\"colab-df-convert\" onclick=\"convertToInteractive('df-60794d02-6f9e-493e-9cba-7eb9a3222c58')\"\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",
              "      </button>\n",
              "      \n",
              "  <style>\n",
              "    .colab-df-container {\n",
              "      display:flex;\n",
              "      flex-wrap:wrap;\n",
              "      gap: 12px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert {\n",
              "      background-color: #E8F0FE;\n",
              "      border: none;\n",
              "      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-60794d02-6f9e-493e-9cba-7eb9a3222c58 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-60794d02-6f9e-493e-9cba-7eb9a3222c58');\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",
              "  "
            ]
          },
          "metadata": {},
          "execution_count": 22
        }
      ],
      "source": [
        "# Create a list for duplicate smiles\n",
        "dataset[dataset['SMILES'].isin(duplicates_smiles)].sort_values(by=['SMILES'])"
      ],
      "id": "aPM_xYMyGN7V"
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "oq8O9-_SGN7W"
      },
      "source": [
        "## 2.  Drop duplicate values"
      ],
      "id": "oq8O9-_SGN7W"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "Li5kJj7BGN7W",
        "outputId": "499904d0-b013-4ce3-df97-575a12f2a59d",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "2873"
            ]
          },
          "metadata": {},
          "execution_count": 23
        }
      ],
      "source": [
        "dataset_new = dataset.drop_duplicates(subset=['SMILES'])\n",
        "len(dataset_new)"
      ],
      "id": "Li5kJj7BGN7W"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "7NCRxGE7GN7W",
        "outputId": "b60a5834-7db4-48a8-8740-6f87c458106c",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 424
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "                                            SMILES   Energygap\n",
              "0                              Cc1ccc(C(F)(F)F)cc1  197.749421\n",
              "1                                      O=C(O)CCCCl  247.493942\n",
              "2     CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O  164.712327\n",
              "3                                Nc1ccc(Cl)c(Cl)c1  169.027707\n",
              "4                            CC(C)=CCC[C@@H](C)CCO  209.569808\n",
              "...                                            ...         ...\n",
              "2899    c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1  168.649319\n",
              "2900                               Brc1cccc2sccc12  162.928319\n",
              "2901               CCOC(=O)N1c2ccccc2C=C[C@@H]1OCC  165.098245\n",
              "2902                                 c1ccc2sccc2c1  167.958431\n",
              "2903                                 Cc1cccc(C)c1O  188.369417\n",
              "\n",
              "[2873 rows x 2 columns]"
            ],
            "text/html": [
              "\n",
              "  <div id=\"df-49e9d5bd-d377-4e84-a306-febec0a0d444\">\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>SMILES</th>\n",
              "      <th>Energygap</th>\n",
              "    </tr>\n",
              "  </thead>\n",
              "  <tbody>\n",
              "    <tr>\n",
              "      <th>0</th>\n",
              "      <td>Cc1ccc(C(F)(F)F)cc1</td>\n",
              "      <td>197.749421</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1</th>\n",
              "      <td>O=C(O)CCCCl</td>\n",
              "      <td>247.493942</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2</th>\n",
              "      <td>CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O</td>\n",
              "      <td>164.712327</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>3</th>\n",
              "      <td>Nc1ccc(Cl)c(Cl)c1</td>\n",
              "      <td>169.027707</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>4</th>\n",
              "      <td>CC(C)=CCC[C@@H](C)CCO</td>\n",
              "      <td>209.569808</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>...</th>\n",
              "      <td>...</td>\n",
              "      <td>...</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2899</th>\n",
              "      <td>c1ccc(P(CCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1</td>\n",
              "      <td>168.649319</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2900</th>\n",
              "      <td>Brc1cccc2sccc12</td>\n",
              "      <td>162.928319</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2901</th>\n",
              "      <td>CCOC(=O)N1c2ccccc2C=C[C@@H]1OCC</td>\n",
              "      <td>165.098245</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2902</th>\n",
              "      <td>c1ccc2sccc2c1</td>\n",
              "      <td>167.958431</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2903</th>\n",
              "      <td>Cc1cccc(C)c1O</td>\n",
              "      <td>188.369417</td>\n",
              "    </tr>\n",
              "  </tbody>\n",
              "</table>\n",
              "<p>2873 rows × 2 columns</p>\n",
              "</div>\n",
              "      <button class=\"colab-df-convert\" onclick=\"convertToInteractive('df-49e9d5bd-d377-4e84-a306-febec0a0d444')\"\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",
              "      </button>\n",
              "      \n",
              "  <style>\n",
              "    .colab-df-container {\n",
              "      display:flex;\n",
              "      flex-wrap:wrap;\n",
              "      gap: 12px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert {\n",
              "      background-color: #E8F0FE;\n",
              "      border: none;\n",
              "      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-49e9d5bd-d377-4e84-a306-febec0a0d444 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-49e9d5bd-d377-4e84-a306-febec0a0d444');\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",
              "  "
            ]
          },
          "metadata": {},
          "execution_count": 24
        }
      ],
      "source": [
        "dataset_new"
      ],
      "id": "7NCRxGE7GN7W"
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "xBuGdg9mGN7W"
      },
      "source": [
        "## Calculate descriptors using RDkit"
      ],
      "id": "xBuGdg9mGN7W"
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "fIDylotoGN7W"
      },
      "source": [
        "### a. General molecular descriptors-about 200 molecular descriptors"
      ],
      "id": "fIDylotoGN7W"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "uS5_dHCvGN7W"
      },
      "outputs": [],
      "source": [
        "def RDkit_descriptors(smiles):\n",
        "    mols = [Chem.MolFromSmiles(i) for i in smiles] \n",
        "    calc = MoleculeDescriptors.MolecularDescriptorCalculator([x[0] for x in Descriptors._descList])\n",
        "    desc_names = calc.GetDescriptorNames()\n",
        "    \n",
        "    Mol_descriptors =[]\n",
        "    for mol in mols:\n",
        "        # add hydrogens to molecules\n",
        "        mol=Chem.AddHs(mol)\n",
        "        # Calculate all 200 descriptors for each molecule\n",
        "        descriptors = calc.CalcDescriptors(mol)\n",
        "        Mol_descriptors.append(descriptors)\n",
        "    return Mol_descriptors,desc_names \n",
        "\n",
        "# Function call\n",
        "Mol_descriptors,desc_names = RDkit_descriptors(dataset_new['SMILES'])"
      ],
      "id": "uS5_dHCvGN7W"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "6XE4on1MGN7X",
        "outputId": "9f3d6d12-2e6a-43d1-e1b6-e12d2dc28c6b",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 488
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "      MaxEStateIndex  MinEStateIndex  MaxAbsEStateIndex  MinAbsEStateIndex  \\\n",
              "0          12.550510       -5.076351          12.550510           1.008796   \n",
              "1          10.676844       -3.333333          10.676844           1.840718   \n",
              "2          13.050084       -4.111425          13.050084           0.722809   \n",
              "3           7.402685       -0.449630           7.402685           0.074321   \n",
              "4           8.095237       -4.484184           8.095237           1.886963   \n",
              "...              ...             ...                ...                ...   \n",
              "2868        9.505488       -3.873136           9.505488           0.973292   \n",
              "2869        7.651157       -0.170718           7.651157           0.017477   \n",
              "2870       13.017078       -3.813937          13.017078           0.325694   \n",
              "2871        7.592407       -0.348333           7.592407           0.030556   \n",
              "2872        7.522616       -2.919676           7.522616           0.821250   \n",
              "\n",
              "           qed    MolWt  HeavyAtomMolWt  ExactMolWt  NumValenceElectrons  \\\n",
              "0     0.546828  160.138         153.082  160.049985                   60   \n",
              "1     0.569323  122.551         115.495  122.013457                   42   \n",
              "2     0.790287  361.825         341.665  361.108086                  132   \n",
              "3     0.582519  162.019         156.979  160.979905                   48   \n",
              "4     0.606746  156.269         136.109  156.151415                   66   \n",
              "...        ...      ...             ...         ...                  ...   \n",
              "2868  0.373065  398.426         374.234  398.135324                  138   \n",
              "2869  0.625891  213.099         208.059  211.929533                   50   \n",
              "2870  0.823664  247.294         230.158  247.120843                   96   \n",
              "2871  0.519376  134.203         128.155  134.019021                   44   \n",
              "2872  0.557704  122.167         112.087  122.073165                   48   \n",
              "\n",
              "      NumRadicalElectrons  ...  fr_sulfide  fr_sulfonamd  fr_sulfone  \\\n",
              "0                       0  ...           0             0           0   \n",
              "1                       0  ...           0             0           0   \n",
              "2                       0  ...           0             0           0   \n",
              "3                       0  ...           0             0           0   \n",
              "4                       0  ...           0             0           0   \n",
              "...                   ...  ...         ...           ...         ...   \n",
              "2868                    0  ...           0             0           0   \n",
              "2869                    0  ...           0             0           0   \n",
              "2870                    0  ...           0             0           0   \n",
              "2871                    0  ...           0             0           0   \n",
              "2872                    0  ...           0             0           0   \n",
              "\n",
              "      fr_term_acetylene  fr_tetrazole  fr_thiazole  fr_thiocyan  fr_thiophene  \\\n",
              "0                     0             0            0            0             0   \n",
              "1                     0             0            0            0             0   \n",
              "2                     0             0            0            0             0   \n",
              "3                     0             0            0            0             0   \n",
              "4                     0             0            0            0             0   \n",
              "...                 ...           ...          ...          ...           ...   \n",
              "2868                  0             0            0            0             0   \n",
              "2869                  0             0            0            0             1   \n",
              "2870                  0             0            0            0             0   \n",
              "2871                  0             0            0            0             1   \n",
              "2872                  0             0            0            0             0   \n",
              "\n",
              "      fr_unbrch_alkane  fr_urea  \n",
              "0                    0        0  \n",
              "1                    0        0  \n",
              "2                    0        0  \n",
              "3                    0        0  \n",
              "4                    0        0  \n",
              "...                ...      ...  \n",
              "2868                 0        0  \n",
              "2869                 0        0  \n",
              "2870                 0        0  \n",
              "2871                 0        0  \n",
              "2872                 0        0  \n",
              "\n",
              "[2873 rows x 208 columns]"
            ],
            "text/html": [
              "\n",
              "  <div id=\"df-6a272d9d-78b3-461a-982a-a12497ff2783\">\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>MaxEStateIndex</th>\n",
              "      <th>MinEStateIndex</th>\n",
              "      <th>MaxAbsEStateIndex</th>\n",
              "      <th>MinAbsEStateIndex</th>\n",
              "      <th>qed</th>\n",
              "      <th>MolWt</th>\n",
              "      <th>HeavyAtomMolWt</th>\n",
              "      <th>ExactMolWt</th>\n",
              "      <th>NumValenceElectrons</th>\n",
              "      <th>NumRadicalElectrons</th>\n",
              "      <th>...</th>\n",
              "      <th>fr_sulfide</th>\n",
              "      <th>fr_sulfonamd</th>\n",
              "      <th>fr_sulfone</th>\n",
              "      <th>fr_term_acetylene</th>\n",
              "      <th>fr_tetrazole</th>\n",
              "      <th>fr_thiazole</th>\n",
              "      <th>fr_thiocyan</th>\n",
              "      <th>fr_thiophene</th>\n",
              "      <th>fr_unbrch_alkane</th>\n",
              "      <th>fr_urea</th>\n",
              "    </tr>\n",
              "  </thead>\n",
              "  <tbody>\n",
              "    <tr>\n",
              "      <th>0</th>\n",
              "      <td>12.550510</td>\n",
              "      <td>-5.076351</td>\n",
              "      <td>12.550510</td>\n",
              "      <td>1.008796</td>\n",
              "      <td>0.546828</td>\n",
              "      <td>160.138</td>\n",
              "      <td>153.082</td>\n",
              "      <td>160.049985</td>\n",
              "      <td>60</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1</th>\n",
              "      <td>10.676844</td>\n",
              "      <td>-3.333333</td>\n",
              "      <td>10.676844</td>\n",
              "      <td>1.840718</td>\n",
              "      <td>0.569323</td>\n",
              "      <td>122.551</td>\n",
              "      <td>115.495</td>\n",
              "      <td>122.013457</td>\n",
              "      <td>42</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2</th>\n",
              "      <td>13.050084</td>\n",
              "      <td>-4.111425</td>\n",
              "      <td>13.050084</td>\n",
              "      <td>0.722809</td>\n",
              "      <td>0.790287</td>\n",
              "      <td>361.825</td>\n",
              "      <td>341.665</td>\n",
              "      <td>361.108086</td>\n",
              "      <td>132</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>3</th>\n",
              "      <td>7.402685</td>\n",
              "      <td>-0.449630</td>\n",
              "      <td>7.402685</td>\n",
              "      <td>0.074321</td>\n",
              "      <td>0.582519</td>\n",
              "      <td>162.019</td>\n",
              "      <td>156.979</td>\n",
              "      <td>160.979905</td>\n",
              "      <td>48</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>4</th>\n",
              "      <td>8.095237</td>\n",
              "      <td>-4.484184</td>\n",
              "      <td>8.095237</td>\n",
              "      <td>1.886963</td>\n",
              "      <td>0.606746</td>\n",
              "      <td>156.269</td>\n",
              "      <td>136.109</td>\n",
              "      <td>156.151415</td>\n",
              "      <td>66</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</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>2868</th>\n",
              "      <td>9.505488</td>\n",
              "      <td>-3.873136</td>\n",
              "      <td>9.505488</td>\n",
              "      <td>0.973292</td>\n",
              "      <td>0.373065</td>\n",
              "      <td>398.426</td>\n",
              "      <td>374.234</td>\n",
              "      <td>398.135324</td>\n",
              "      <td>138</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2869</th>\n",
              "      <td>7.651157</td>\n",
              "      <td>-0.170718</td>\n",
              "      <td>7.651157</td>\n",
              "      <td>0.017477</td>\n",
              "      <td>0.625891</td>\n",
              "      <td>213.099</td>\n",
              "      <td>208.059</td>\n",
              "      <td>211.929533</td>\n",
              "      <td>50</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2870</th>\n",
              "      <td>13.017078</td>\n",
              "      <td>-3.813937</td>\n",
              "      <td>13.017078</td>\n",
              "      <td>0.325694</td>\n",
              "      <td>0.823664</td>\n",
              "      <td>247.294</td>\n",
              "      <td>230.158</td>\n",
              "      <td>247.120843</td>\n",
              "      <td>96</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2871</th>\n",
              "      <td>7.592407</td>\n",
              "      <td>-0.348333</td>\n",
              "      <td>7.592407</td>\n",
              "      <td>0.030556</td>\n",
              "      <td>0.519376</td>\n",
              "      <td>134.203</td>\n",
              "      <td>128.155</td>\n",
              "      <td>134.019021</td>\n",
              "      <td>44</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2872</th>\n",
              "      <td>7.522616</td>\n",
              "      <td>-2.919676</td>\n",
              "      <td>7.522616</td>\n",
              "      <td>0.821250</td>\n",
              "      <td>0.557704</td>\n",
              "      <td>122.167</td>\n",
              "      <td>112.087</td>\n",
              "      <td>122.073165</td>\n",
              "      <td>48</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "  </tbody>\n",
              "</table>\n",
              "<p>2873 rows × 208 columns</p>\n",
              "</div>\n",
              "      <button class=\"colab-df-convert\" onclick=\"convertToInteractive('df-6a272d9d-78b3-461a-982a-a12497ff2783')\"\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",
              "      </button>\n",
              "      \n",
              "  <style>\n",
              "    .colab-df-container {\n",
              "      display:flex;\n",
              "      flex-wrap:wrap;\n",
              "      gap: 12px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert {\n",
              "      background-color: #E8F0FE;\n",
              "      border: none;\n",
              "      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-6a272d9d-78b3-461a-982a-a12497ff2783 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-6a272d9d-78b3-461a-982a-a12497ff2783');\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",
              "  "
            ]
          },
          "metadata": {},
          "execution_count": 26
        }
      ],
      "source": [
        "df_with_200_descriptors = pd.DataFrame(Mol_descriptors,columns=desc_names)\n",
        "df_with_200_descriptors"
      ],
      "id": "6XE4on1MGN7X"
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "0Zy4Hh8yGN7X"
      },
      "source": [
        "### b. Fingerprints"
      ],
      "id": "0Zy4Hh8yGN7X"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "i_7-gRpWGN7X"
      },
      "outputs": [],
      "source": [
        "def morgan_fpts(data):\n",
        "    Morgan_fpts = []\n",
        "    for i in data:\n",
        "        mol = Chem.MolFromSmiles(i) \n",
        "        fpts =  AllChem.GetMorganFingerprintAsBitVect(mol,2,2048)\n",
        "        mfpts = np.array(fpts)\n",
        "        Morgan_fpts.append(mfpts)  \n",
        "    return np.array(Morgan_fpts)"
      ],
      "id": "i_7-gRpWGN7X"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "OPQ8NkjpGN7X",
        "outputId": "6c59d245-85d1-43f4-bbbf-079aed5e85a5",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "(2873, 2048)"
            ]
          },
          "metadata": {},
          "execution_count": 28
        }
      ],
      "source": [
        "Morgan_fpts = morgan_fpts(dataset_new['SMILES'])\n",
        "Morgan_fpts.shape"
      ],
      "id": "OPQ8NkjpGN7X"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "yHYbYGUKGN7X",
        "outputId": "bff03837-6f6d-49bf-d66d-0927cc7875d2",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 488
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "      Col_0  Col_1  Col_2  Col_3  Col_4  Col_5  Col_6  Col_7  Col_8  Col_9  \\\n",
              "0         0      0      0      0      0      0      0      0      0      0   \n",
              "1         0      0      0      0      0      0      0      0      0      0   \n",
              "2         0      0      0      0      0      0      0      0      1      0   \n",
              "3         0      0      0      0      0      0      0      0      0      0   \n",
              "4         0      1      0      0      0      0      0      0      0      0   \n",
              "...     ...    ...    ...    ...    ...    ...    ...    ...    ...    ...   \n",
              "2868      0      0      0      0      0      0      0      0      0      0   \n",
              "2869      0      0      0      0      0      0      0      0      0      0   \n",
              "2870      0      0      0      0      0      0      0      0      0      0   \n",
              "2871      0      0      0      0      0      0      0      0      0      0   \n",
              "2872      0      0      0      0      0      0      0      0      0      0   \n",
              "\n",
              "      ...  Col_2038  Col_2039  Col_2040  Col_2041  Col_2042  Col_2043  \\\n",
              "0     ...         0         0         0         0         0         0   \n",
              "1     ...         0         0         0         0         0         0   \n",
              "2     ...         0         0         0         0         0         0   \n",
              "3     ...         0         0         0         0         0         0   \n",
              "4     ...         0         0         0         0         0         0   \n",
              "...   ...       ...       ...       ...       ...       ...       ...   \n",
              "2868  ...         0         0         0         0         0         0   \n",
              "2869  ...         0         0         0         0         0         0   \n",
              "2870  ...         0         0         0         0         0         0   \n",
              "2871  ...         0         0         0         0         0         0   \n",
              "2872  ...         0         0         0         0         0         0   \n",
              "\n",
              "      Col_2044  Col_2045  Col_2046  Col_2047  \n",
              "0            0         0         0         0  \n",
              "1            0         0         0         0  \n",
              "2            0         0         0         0  \n",
              "3            0         0         0         0  \n",
              "4            0         0         0         0  \n",
              "...        ...       ...       ...       ...  \n",
              "2868         0         0         0         0  \n",
              "2869         0         0         0         0  \n",
              "2870         0         0         0         0  \n",
              "2871         0         0         0         0  \n",
              "2872         0         0         0         0  \n",
              "\n",
              "[2873 rows x 2048 columns]"
            ],
            "text/html": [
              "\n",
              "  <div id=\"df-682fab79-938c-4e59-99f4-a0f80c4ceefb\">\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>Col_0</th>\n",
              "      <th>Col_1</th>\n",
              "      <th>Col_2</th>\n",
              "      <th>Col_3</th>\n",
              "      <th>Col_4</th>\n",
              "      <th>Col_5</th>\n",
              "      <th>Col_6</th>\n",
              "      <th>Col_7</th>\n",
              "      <th>Col_8</th>\n",
              "      <th>Col_9</th>\n",
              "      <th>...</th>\n",
              "      <th>Col_2038</th>\n",
              "      <th>Col_2039</th>\n",
              "      <th>Col_2040</th>\n",
              "      <th>Col_2041</th>\n",
              "      <th>Col_2042</th>\n",
              "      <th>Col_2043</th>\n",
              "      <th>Col_2044</th>\n",
              "      <th>Col_2045</th>\n",
              "      <th>Col_2046</th>\n",
              "      <th>Col_2047</th>\n",
              "    </tr>\n",
              "  </thead>\n",
              "  <tbody>\n",
              "    <tr>\n",
              "      <th>0</th>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1</th>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2</th>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>3</th>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>4</th>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</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>2868</th>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2869</th>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2870</th>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2871</th>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2872</th>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "  </tbody>\n",
              "</table>\n",
              "<p>2873 rows × 2048 columns</p>\n",
              "</div>\n",
              "      <button class=\"colab-df-convert\" onclick=\"convertToInteractive('df-682fab79-938c-4e59-99f4-a0f80c4ceefb')\"\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",
              "      </button>\n",
              "      \n",
              "  <style>\n",
              "    .colab-df-container {\n",
              "      display:flex;\n",
              "      flex-wrap:wrap;\n",
              "      gap: 12px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert {\n",
              "      background-color: #E8F0FE;\n",
              "      border: none;\n",
              "      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-682fab79-938c-4e59-99f4-a0f80c4ceefb 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-682fab79-938c-4e59-99f4-a0f80c4ceefb');\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",
              "  "
            ]
          },
          "metadata": {},
          "execution_count": 29
        }
      ],
      "source": [
        "Morgan_fingerprints = pd.DataFrame(Morgan_fpts,columns=['Col_{}'.format(i) for i in range(Morgan_fpts.shape[1])])\n",
        "Morgan_fingerprints"
      ],
      "id": "yHYbYGUKGN7X"
    },
    {
      "cell_type": "markdown",
      "metadata": {
        "id": "NleM70CaGN7X"
      },
      "source": [
        "## Calculate descreptors using Mordred-1826 descriptors"
      ],
      "id": "NleM70CaGN7X"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "Xha47cFtGN7X"
      },
      "outputs": [],
      "source": [
        "def All_Mordred_descriptors(data):\n",
        "    calc = Calculator(descriptors, ignore_3D=False)\n",
        "    mols = [Chem.MolFromSmiles(smi) for smi in data]\n",
        "    \n",
        "    # pandas df\n",
        "    df = calc.pandas(mols)\n",
        "    return df"
      ],
      "id": "Xha47cFtGN7X"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "Hnes8xS8GN7Y",
        "outputId": "f2510b63-9f34-4c98-b46e-30dc445002e9",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stderr",
          "text": [
            "100%|██████████| 2873/2873 [11:12<00:00,  4.28it/s]\n"
          ]
        }
      ],
      "source": [
        "mordred_descriptors = All_Mordred_descriptors(dataset_new['SMILES'])"
      ],
      "id": "Hnes8xS8GN7Y"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "vJtQJ2J2GN7Y",
        "outputId": "6a65ecec-ed97-407b-e9d9-e2661babae0c",
        "colab": {
          "base_uri": "https://localhost:8080/"
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "(2873, 1826)"
            ]
          },
          "metadata": {},
          "execution_count": 32
        }
      ],
      "source": [
        "mordred_descriptors.shape"
      ],
      "id": "vJtQJ2J2GN7Y"
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "v-eiwQqLGN7Y",
        "outputId": "eab6b4db-5d71-49db-ce89-464f12b47014",
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 488
        }
      },
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "            ABC      ABCGG  nAcid  nBase    SpAbs_A   SpMax_A  SpDiam_A  \\\n",
              "0      8.302711   7.763360      0      0  12.527341  2.311476  4.622953   \n",
              "1      4.461420   4.736714      1      0   7.727407  1.931852  3.863703   \n",
              "2     19.038123  14.818400      1      0  30.648742  2.324224  4.648448   \n",
              "3      6.651690   6.355891      0      0  10.792280  2.245827  4.491654   \n",
              "4      7.399237   7.388977      0      0  12.133645  2.047810  4.095621   \n",
              "...         ...        ...    ...    ...        ...       ...       ...   \n",
              "2868  21.758550  17.000581      0      0  38.253985  2.374938  4.749876   \n",
              "2869   7.806684   7.343579      0      0  13.098358  2.369838  4.633950   \n",
              "2870  13.382658  11.741399      0      0  22.978744  2.442763  4.885526   \n",
              "2871   7.030628   6.547610      0      0  12.170709  2.322596  4.516123   \n",
              "2872   6.611250   6.419894      0      0  10.891331  2.263821  4.527642   \n",
              "\n",
              "         SpAD_A   SpMAD_A   LogEE_A  ...      SRW10     TSRW10          MW  \\\n",
              "0     12.527341  1.138849  3.302522  ...   9.182249  41.326257  160.049985   \n",
              "1      7.727407  1.103915  2.752227  ...   7.321850  31.336140  122.013457   \n",
              "2     30.648742  1.225950  4.118873  ...   9.931735  59.295845  361.108086   \n",
              "3     10.792280  1.199142  3.099448  ...   8.806724  37.839725  160.979905   \n",
              "4     12.133645  1.103059  3.219224  ...   8.131825  38.565088  156.151415   \n",
              "...         ...       ...       ...  ...        ...        ...         ...   \n",
              "2868  38.253985  1.366214  4.258939  ...  10.073357  62.971588  398.135324   \n",
              "2869  13.098358  1.309836  3.261311  ...   9.161465  53.745115  211.929533   \n",
              "2870  22.978744  1.276597  3.800055  ...   9.763593  50.871918  247.120843   \n",
              "2871  12.170709  1.352301  3.160409  ...   8.914761  51.887188  134.019021   \n",
              "2872  10.891331  1.210148  3.099901  ...   8.876126  37.975562  122.073165   \n",
              "\n",
              "            AMW  WPath WPol  Zagreb1  Zagreb2  mZagreb1  mZagreb2  \n",
              "0      8.891666    152   13     54.0     59.0  5.284722  2.333333  \n",
              "1      8.715247     52    4     24.0     22.0  3.861111  1.833333  \n",
              "2      8.024624   1882   35    124.0    139.0  9.729167  5.486111  \n",
              "3     11.498565     84   10     42.0     46.0  4.083333  2.027778  \n",
              "4      5.037142    194    9     42.0     41.0  5.472222  2.750000  \n",
              "...         ...    ...  ...      ...      ...       ...       ...  \n",
              "2868   7.656449   2014   41    142.0    164.0  6.166667  6.361111  \n",
              "2869  14.128636    105   12     52.0     61.0  2.833333  2.222222  \n",
              "2870   7.060596    574   28     88.0    103.0  6.055556  4.277778  \n",
              "2871   8.934601     79    9     46.0     53.0  1.972222  2.027778  \n",
              "2872   6.424903     82   11     42.0     47.0  4.083333  2.055556  \n",
              "\n",
              "[2873 rows x 1826 columns]"
            ],
            "text/html": [
              "\n",
              "  <div id=\"df-68c402e5-0a4d-4f48-85c6-49f0356b6040\">\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>ABC</th>\n",
              "      <th>ABCGG</th>\n",
              "      <th>nAcid</th>\n",
              "      <th>nBase</th>\n",
              "      <th>SpAbs_A</th>\n",
              "      <th>SpMax_A</th>\n",
              "      <th>SpDiam_A</th>\n",
              "      <th>SpAD_A</th>\n",
              "      <th>SpMAD_A</th>\n",
              "      <th>LogEE_A</th>\n",
              "      <th>...</th>\n",
              "      <th>SRW10</th>\n",
              "      <th>TSRW10</th>\n",
              "      <th>MW</th>\n",
              "      <th>AMW</th>\n",
              "      <th>WPath</th>\n",
              "      <th>WPol</th>\n",
              "      <th>Zagreb1</th>\n",
              "      <th>Zagreb2</th>\n",
              "      <th>mZagreb1</th>\n",
              "      <th>mZagreb2</th>\n",
              "    </tr>\n",
              "  </thead>\n",
              "  <tbody>\n",
              "    <tr>\n",
              "      <th>0</th>\n",
              "      <td>8.302711</td>\n",
              "      <td>7.763360</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>12.527341</td>\n",
              "      <td>2.311476</td>\n",
              "      <td>4.622953</td>\n",
              "      <td>12.527341</td>\n",
              "      <td>1.138849</td>\n",
              "      <td>3.302522</td>\n",
              "      <td>...</td>\n",
              "      <td>9.182249</td>\n",
              "      <td>41.326257</td>\n",
              "      <td>160.049985</td>\n",
              "      <td>8.891666</td>\n",
              "      <td>152</td>\n",
              "      <td>13</td>\n",
              "      <td>54.0</td>\n",
              "      <td>59.0</td>\n",
              "      <td>5.284722</td>\n",
              "      <td>2.333333</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1</th>\n",
              "      <td>4.461420</td>\n",
              "      <td>4.736714</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>7.727407</td>\n",
              "      <td>1.931852</td>\n",
              "      <td>3.863703</td>\n",
              "      <td>7.727407</td>\n",
              "      <td>1.103915</td>\n",
              "      <td>2.752227</td>\n",
              "      <td>...</td>\n",
              "      <td>7.321850</td>\n",
              "      <td>31.336140</td>\n",
              "      <td>122.013457</td>\n",
              "      <td>8.715247</td>\n",
              "      <td>52</td>\n",
              "      <td>4</td>\n",
              "      <td>24.0</td>\n",
              "      <td>22.0</td>\n",
              "      <td>3.861111</td>\n",
              "      <td>1.833333</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2</th>\n",
              "      <td>19.038123</td>\n",
              "      <td>14.818400</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>30.648742</td>\n",
              "      <td>2.324224</td>\n",
              "      <td>4.648448</td>\n",
              "      <td>30.648742</td>\n",
              "      <td>1.225950</td>\n",
              "      <td>4.118873</td>\n",
              "      <td>...</td>\n",
              "      <td>9.931735</td>\n",
              "      <td>59.295845</td>\n",
              "      <td>361.108086</td>\n",
              "      <td>8.024624</td>\n",
              "      <td>1882</td>\n",
              "      <td>35</td>\n",
              "      <td>124.0</td>\n",
              "      <td>139.0</td>\n",
              "      <td>9.729167</td>\n",
              "      <td>5.486111</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>3</th>\n",
              "      <td>6.651690</td>\n",
              "      <td>6.355891</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>10.792280</td>\n",
              "      <td>2.245827</td>\n",
              "      <td>4.491654</td>\n",
              "      <td>10.792280</td>\n",
              "      <td>1.199142</td>\n",
              "      <td>3.099448</td>\n",
              "      <td>...</td>\n",
              "      <td>8.806724</td>\n",
              "      <td>37.839725</td>\n",
              "      <td>160.979905</td>\n",
              "      <td>11.498565</td>\n",
              "      <td>84</td>\n",
              "      <td>10</td>\n",
              "      <td>42.0</td>\n",
              "      <td>46.0</td>\n",
              "      <td>4.083333</td>\n",
              "      <td>2.027778</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>4</th>\n",
              "      <td>7.399237</td>\n",
              "      <td>7.388977</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>12.133645</td>\n",
              "      <td>2.047810</td>\n",
              "      <td>4.095621</td>\n",
              "      <td>12.133645</td>\n",
              "      <td>1.103059</td>\n",
              "      <td>3.219224</td>\n",
              "      <td>...</td>\n",
              "      <td>8.131825</td>\n",
              "      <td>38.565088</td>\n",
              "      <td>156.151415</td>\n",
              "      <td>5.037142</td>\n",
              "      <td>194</td>\n",
              "      <td>9</td>\n",
              "      <td>42.0</td>\n",
              "      <td>41.0</td>\n",
              "      <td>5.472222</td>\n",
              "      <td>2.750000</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>2868</th>\n",
              "      <td>21.758550</td>\n",
              "      <td>17.000581</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>38.253985</td>\n",
              "      <td>2.374938</td>\n",
              "      <td>4.749876</td>\n",
              "      <td>38.253985</td>\n",
              "      <td>1.366214</td>\n",
              "      <td>4.258939</td>\n",
              "      <td>...</td>\n",
              "      <td>10.073357</td>\n",
              "      <td>62.971588</td>\n",
              "      <td>398.135324</td>\n",
              "      <td>7.656449</td>\n",
              "      <td>2014</td>\n",
              "      <td>41</td>\n",
              "      <td>142.0</td>\n",
              "      <td>164.0</td>\n",
              "      <td>6.166667</td>\n",
              "      <td>6.361111</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2869</th>\n",
              "      <td>7.806684</td>\n",
              "      <td>7.343579</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>13.098358</td>\n",
              "      <td>2.369838</td>\n",
              "      <td>4.633950</td>\n",
              "      <td>13.098358</td>\n",
              "      <td>1.309836</td>\n",
              "      <td>3.261311</td>\n",
              "      <td>...</td>\n",
              "      <td>9.161465</td>\n",
              "      <td>53.745115</td>\n",
              "      <td>211.929533</td>\n",
              "      <td>14.128636</td>\n",
              "      <td>105</td>\n",
              "      <td>12</td>\n",
              "      <td>52.0</td>\n",
              "      <td>61.0</td>\n",
              "      <td>2.833333</td>\n",
              "      <td>2.222222</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2870</th>\n",
              "      <td>13.382658</td>\n",
              "      <td>11.741399</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>22.978744</td>\n",
              "      <td>2.442763</td>\n",
              "      <td>4.885526</td>\n",
              "      <td>22.978744</td>\n",
              "      <td>1.276597</td>\n",
              "      <td>3.800055</td>\n",
              "      <td>...</td>\n",
              "      <td>9.763593</td>\n",
              "      <td>50.871918</td>\n",
              "      <td>247.120843</td>\n",
              "      <td>7.060596</td>\n",
              "      <td>574</td>\n",
              "      <td>28</td>\n",
              "      <td>88.0</td>\n",
              "      <td>103.0</td>\n",
              "      <td>6.055556</td>\n",
              "      <td>4.277778</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2871</th>\n",
              "      <td>7.030628</td>\n",
              "      <td>6.547610</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>12.170709</td>\n",
              "      <td>2.322596</td>\n",
              "      <td>4.516123</td>\n",
              "      <td>12.170709</td>\n",
              "      <td>1.352301</td>\n",
              "      <td>3.160409</td>\n",
              "      <td>...</td>\n",
              "      <td>8.914761</td>\n",
              "      <td>51.887188</td>\n",
              "      <td>134.019021</td>\n",
              "      <td>8.934601</td>\n",
              "      <td>79</td>\n",
              "      <td>9</td>\n",
              "      <td>46.0</td>\n",
              "      <td>53.0</td>\n",
              "      <td>1.972222</td>\n",
              "      <td>2.027778</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2872</th>\n",
              "      <td>6.611250</td>\n",
              "      <td>6.419894</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>10.891331</td>\n",
              "      <td>2.263821</td>\n",
              "      <td>4.527642</td>\n",
              "      <td>10.891331</td>\n",
              "      <td>1.210148</td>\n",
              "      <td>3.099901</td>\n",
              "      <td>...</td>\n",
              "      <td>8.876126</td>\n",
              "      <td>37.975562</td>\n",
              "      <td>122.073165</td>\n",
              "      <td>6.424903</td>\n",
              "      <td>82</td>\n",
              "      <td>11</td>\n",
              "      <td>42.0</td>\n",
              "      <td>47.0</td>\n",
              "      <td>4.083333</td>\n",
              "      <td>2.055556</td>\n",
              "    </tr>\n",
              "  </tbody>\n",
              "</table>\n",
              "<p>2873 rows × 1826 columns</p>\n",
              "</div>\n",
              "      <button class=\"colab-df-convert\" onclick=\"convertToInteractive('df-68c402e5-0a4d-4f48-85c6-49f0356b6040')\"\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",
              "      </button>\n",
              "      \n",
              "  <style>\n",
              "    .colab-df-container {\n",
              "      display:flex;\n",
              "      flex-wrap:wrap;\n",
              "      gap: 12px;\n",
              "    }\n",
              "\n",
              "    .colab-df-convert {\n",
              "      background-color: #E8F0FE;\n",
              "      border: none;\n",
              "      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-68c402e5-0a4d-4f48-85c6-49f0356b6040 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-68c402e5-0a4d-4f48-85c6-49f0356b6040');\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",
              "  "
            ]
          },
          "metadata": {},
          "execution_count": 33
        }
      ],
      "source": [
        "mordred_descriptors"
      ],
      "id": "v-eiwQqLGN7Y"
    }
  ],
  "metadata": {
    "kernelspec": {
      "display_name": "Python 3",
      "language": "python",
      "name": "python3"
    },
    "language_info": {
      "codemirror_mode": {
        "name": "ipython",
        "version": 3
      },
      "file_extension": ".py",
      "mimetype": "text/x-python",
      "name": "python",
      "nbconvert_exporter": "python",
      "pygments_lexer": "ipython3",
      "version": "3.8.5"
    },
    "colab": {
      "name": "Molecular descriptors.ipynb",
      "provenance": [],
      "include_colab_link": true
    }
  },
  "nbformat": 4,
  "nbformat_minor": 5
}