3_SPIL_Morganfp_&_screening.ipynb

{
  "nbformat": 4,
  "nbformat_minor": 0,
  "metadata": {
    "colab": {
      "provenance": [],
      "gpuType": "T4"
    },
    "kernelspec": {
      "name": "python3",
      "display_name": "Python 3"
    },
    "language_info": {
      "name": "python"
    }
  },
  "cells": [
    {
      "cell_type": "code",
      "source": [
        "!pip install -q condacolab\n",
        "import condacolab\n",
        "condacolab.install()"
      ],
      "metadata": {
        "id": "x-yMrqqhrAjF",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "78699aa4-b037-4a4e-aa8d-ec54873ed4d2"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "⏬ Downloading https://github.com/conda-forge/miniforge/releases/download/23.1.0-1/Mambaforge-23.1.0-1-Linux-x86_64.sh...\n",
            "📦 Installing...\n",
            "📌 Adjusting configuration...\n",
            "🩹 Patching environment...\n",
            "⏲ Done in 0:00:17\n",
            "🔁 Restarting kernel...\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "!conda install -c rdkit rdkit"
      ],
      "metadata": {
        "id": "3Cau0jzytXrr",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "8dc7856f-6d0e-442e-de59-fa0b35a136d2"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Collecting package metadata (current_repodata.json): - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\bdone\n",
            "Solving environment: | \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\bfailed with initial frozen solve. Retrying with flexible solve.\n",
            "Solving environment: - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\bfailed with repodata from current_repodata.json, will retry with next repodata source.\n",
            "Collecting package metadata (repodata.json): - \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\bdone\n",
            "Solving environment: | \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\bdone\n",
            "\n",
            "## Package Plan ##\n",
            "\n",
            "  environment location: /usr/local\n",
            "\n",
            "  added / updated specs:\n",
            "    - rdkit\n",
            "\n",
            "\n",
            "The following packages will be downloaded:\n",
            "\n",
            "    package                    |            build\n",
            "    ---------------------------|-----------------\n",
            "    boltons-23.0.0             |     pyhd8ed1ab_0         296 KB  conda-forge\n",
            "    boost-1.78.0               |  py310hc4a4660_4         354 KB  conda-forge\n",
            "    boost-cpp-1.78.0           |       h6582d0a_3        15.2 MB  conda-forge\n",
            "    brotli-1.1.0               |       hd590300_0          19 KB  conda-forge\n",
            "    brotli-bin-1.1.0           |       hd590300_0          19 KB  conda-forge\n",
            "    ca-certificates-2023.7.22  |       hbcca054_0         146 KB  conda-forge\n",
            "    cairo-1.16.0               |    hbbf8b49_1016         1.1 MB  conda-forge\n",
            "    certifi-2023.7.22          |     pyhd8ed1ab_0         150 KB  conda-forge\n",
            "    conda-23.3.1               |  py310hff52083_0         941 KB  conda-forge\n",
            "    contourpy-1.1.1            |  py310hd41b1e2_0         218 KB  conda-forge\n",
            "    cycler-0.11.0              |     pyhd8ed1ab_0          10 KB  conda-forge\n",
            "    expat-2.5.0                |       hcb278e6_1         134 KB  conda-forge\n",
            "    font-ttf-dejavu-sans-mono-2.37|       hab24e00_0         388 KB  conda-forge\n",
            "    font-ttf-inconsolata-3.000 |       h77eed37_0          94 KB  conda-forge\n",
            "    font-ttf-source-code-pro-2.038|       h77eed37_0         684 KB  conda-forge\n",
            "    font-ttf-ubuntu-0.83       |       hab24e00_0         1.9 MB  conda-forge\n",
            "    fontconfig-2.14.2          |       h14ed4e7_0         266 KB  conda-forge\n",
            "    fonts-conda-ecosystem-1    |                0           4 KB  conda-forge\n",
            "    fonts-conda-forge-1        |                0           4 KB  conda-forge\n",
            "    fonttools-4.42.1           |  py310h2372a71_0         2.1 MB  conda-forge\n",
            "    freetype-2.12.1            |       h267a509_2         620 KB  conda-forge\n",
            "    freetype-py-2.3.0          |     pyhd8ed1ab_0          58 KB  conda-forge\n",
            "    gettext-0.21.1             |       h27087fc_0         4.1 MB  conda-forge\n",
            "    greenlet-2.0.2             |  py310hc6cd4ac_1         186 KB  conda-forge\n",
            "    jsonpatch-1.32             |     pyhd8ed1ab_0          14 KB  conda-forge\n",
            "    jsonpointer-2.4            |  py310hff52083_2          16 KB  conda-forge\n",
            "    kiwisolver-1.4.5           |  py310hd41b1e2_0          71 KB  conda-forge\n",
            "    lcms2-2.15                 |       haa2dc70_1         236 KB  conda-forge\n",
            "    lerc-4.0.0                 |       h27087fc_0         275 KB  conda-forge\n",
            "    libblas-3.9.0              |18_linux64_openblas          14 KB  conda-forge\n",
            "    libbrotlicommon-1.1.0      |       hd590300_0          68 KB  conda-forge\n",
            "    libbrotlidec-1.1.0         |       hd590300_0          32 KB  conda-forge\n",
            "    libbrotlienc-1.1.0         |       hd590300_0         276 KB  conda-forge\n",
            "    libcblas-3.9.0             |18_linux64_openblas          14 KB  conda-forge\n",
            "    libdeflate-1.18            |       h0b41bf4_0          64 KB  conda-forge\n",
            "    libexpat-2.5.0             |       hcb278e6_1          76 KB  conda-forge\n",
            "    libgfortran-ng-13.2.0      |       h69a702a_0          23 KB  conda-forge\n",
            "    libgfortran5-13.2.0        |       ha4646dd_0         1.4 MB  conda-forge\n",
            "    libglib-2.78.0             |       hebfc3b9_0         2.6 MB  conda-forge\n",
            "    libjpeg-turbo-2.1.5.1      |       hd590300_1         485 KB  conda-forge\n",
            "    liblapack-3.9.0            |18_linux64_openblas          14 KB  conda-forge\n",
            "    libopenblas-0.3.24         |pthreads_h413a1c8_0         5.2 MB  conda-forge\n",
            "    libpng-1.6.39              |       h753d276_0         276 KB  conda-forge\n",
            "    libtiff-4.5.1              |       h8b53f26_1         407 KB  conda-forge\n",
            "    libwebp-base-1.3.2         |       hd590300_0         392 KB  conda-forge\n",
            "    libxcb-1.15                |       h0b41bf4_0         375 KB  conda-forge\n",
            "    matplotlib-base-3.8.0      |  py310h62c0568_0         6.6 MB  conda-forge\n",
            "    munkres-1.1.4              |     pyh9f0ad1d_0          12 KB  conda-forge\n",
            "    numpy-1.26.0               |  py310ha4c1d20_0         6.6 MB  conda-forge\n",
            "    openjpeg-2.5.0             |       hfec8fc6_2         344 KB  conda-forge\n",
            "    openssl-3.1.2              |       hd590300_0         2.5 MB  conda-forge\n",
            "    packaging-23.1             |     pyhd8ed1ab_0          45 KB  conda-forge\n",
            "    pandas-2.1.0               |  py310hcc13569_0        12.1 MB  conda-forge\n",
            "    pcre2-10.40                |       hc3806b6_0         2.3 MB  conda-forge\n",
            "    pillow-10.0.0              |  py310h582fbeb_0        44.5 MB  conda-forge\n",
            "    pixman-0.40.0              |       h36c2ea0_0         627 KB  conda-forge\n",
            "    pthread-stubs-0.4          |    h36c2ea0_1001           5 KB  conda-forge\n",
            "    pycairo-1.24.0             |  py310hda9f760_0         111 KB  conda-forge\n",
            "    pyparsing-3.1.1            |     pyhd8ed1ab_0          87 KB  conda-forge\n",
            "    python-dateutil-2.8.2      |     pyhd8ed1ab_0         240 KB  conda-forge\n",
            "    python-tzdata-2023.3       |     pyhd8ed1ab_0         140 KB  conda-forge\n",
            "    pytz-2023.3.post1          |     pyhd8ed1ab_0         183 KB  conda-forge\n",
            "    rdkit-2023.03.3            |  py310h399bcf7_0        34.7 MB  conda-forge\n",
            "    reportlab-4.0.4            |  py310h2372a71_0         2.2 MB  conda-forge\n",
            "    rlpycairo-0.2.0            |     pyhd8ed1ab_0          15 KB  conda-forge\n",
            "    six-1.16.0                 |     pyh6c4a22f_0          14 KB  conda-forge\n",
            "    sqlalchemy-2.0.20          |  py310h2372a71_0         2.4 MB  conda-forge\n",
            "    typing-extensions-4.8.0    |       hd8ed1ab_0          10 KB  conda-forge\n",
            "    typing_extensions-4.8.0    |     pyha770c72_0          34 KB  conda-forge\n",
            "    unicodedata2-15.0.0        |  py310h5764c6d_0         500 KB  conda-forge\n",
            "    xorg-kbproto-1.0.7         |    h7f98852_1002          27 KB  conda-forge\n",
            "    xorg-libice-1.1.1          |       hd590300_0          57 KB  conda-forge\n",
            "    xorg-libsm-1.2.4           |       h7391055_0          27 KB  conda-forge\n",
            "    xorg-libx11-1.8.6          |       h8ee46fc_0         809 KB  conda-forge\n",
            "    xorg-libxau-1.0.11         |       hd590300_0          14 KB  conda-forge\n",
            "    xorg-libxdmcp-1.1.3        |       h7f98852_0          19 KB  conda-forge\n",
            "    xorg-libxext-1.3.4         |       h0b41bf4_2          49 KB  conda-forge\n",
            "    xorg-libxrender-0.9.11     |       hd590300_0          37 KB  conda-forge\n",
            "    xorg-renderproto-0.11.1    |    h7f98852_1002           9 KB  conda-forge\n",
            "    xorg-xextproto-7.3.0       |    h0b41bf4_1003          30 KB  conda-forge\n",
            "    xorg-xproto-7.0.31         |    h7f98852_1007          73 KB  conda-forge\n",
            "    zlib-1.2.13                |       h166bdaf_4          92 KB  conda-forge\n",
            "    ------------------------------------------------------------\n",
            "                                           Total:       158.6 MB\n",
            "\n",
            "The following NEW packages will be INSTALLED:\n",
            "\n",
            "  boltons            conda-forge/noarch::boltons-23.0.0-pyhd8ed1ab_0 \n",
            "  boost              conda-forge/linux-64::boost-1.78.0-py310hc4a4660_4 \n",
            "  boost-cpp          conda-forge/linux-64::boost-cpp-1.78.0-h6582d0a_3 \n",
            "  brotli             conda-forge/linux-64::brotli-1.1.0-hd590300_0 \n",
            "  brotli-bin         conda-forge/linux-64::brotli-bin-1.1.0-hd590300_0 \n",
            "  cairo              conda-forge/linux-64::cairo-1.16.0-hbbf8b49_1016 \n",
            "  contourpy          conda-forge/linux-64::contourpy-1.1.1-py310hd41b1e2_0 \n",
            "  cycler             conda-forge/noarch::cycler-0.11.0-pyhd8ed1ab_0 \n",
            "  expat              conda-forge/linux-64::expat-2.5.0-hcb278e6_1 \n",
            "  font-ttf-dejavu-s~ conda-forge/noarch::font-ttf-dejavu-sans-mono-2.37-hab24e00_0 \n",
            "  font-ttf-inconsol~ conda-forge/noarch::font-ttf-inconsolata-3.000-h77eed37_0 \n",
            "  font-ttf-source-c~ conda-forge/noarch::font-ttf-source-code-pro-2.038-h77eed37_0 \n",
            "  font-ttf-ubuntu    conda-forge/noarch::font-ttf-ubuntu-0.83-hab24e00_0 \n",
            "  fontconfig         conda-forge/linux-64::fontconfig-2.14.2-h14ed4e7_0 \n",
            "  fonts-conda-ecosy~ conda-forge/noarch::fonts-conda-ecosystem-1-0 \n",
            "  fonts-conda-forge  conda-forge/noarch::fonts-conda-forge-1-0 \n",
            "  fonttools          conda-forge/linux-64::fonttools-4.42.1-py310h2372a71_0 \n",
            "  freetype           conda-forge/linux-64::freetype-2.12.1-h267a509_2 \n",
            "  freetype-py        conda-forge/noarch::freetype-py-2.3.0-pyhd8ed1ab_0 \n",
            "  gettext            conda-forge/linux-64::gettext-0.21.1-h27087fc_0 \n",
            "  greenlet           conda-forge/linux-64::greenlet-2.0.2-py310hc6cd4ac_1 \n",
            "  jsonpatch          conda-forge/noarch::jsonpatch-1.32-pyhd8ed1ab_0 \n",
            "  jsonpointer        conda-forge/linux-64::jsonpointer-2.4-py310hff52083_2 \n",
            "  kiwisolver         conda-forge/linux-64::kiwisolver-1.4.5-py310hd41b1e2_0 \n",
            "  lcms2              conda-forge/linux-64::lcms2-2.15-haa2dc70_1 \n",
            "  lerc               conda-forge/linux-64::lerc-4.0.0-h27087fc_0 \n",
            "  libblas            conda-forge/linux-64::libblas-3.9.0-18_linux64_openblas \n",
            "  libbrotlicommon    conda-forge/linux-64::libbrotlicommon-1.1.0-hd590300_0 \n",
            "  libbrotlidec       conda-forge/linux-64::libbrotlidec-1.1.0-hd590300_0 \n",
            "  libbrotlienc       conda-forge/linux-64::libbrotlienc-1.1.0-hd590300_0 \n",
            "  libcblas           conda-forge/linux-64::libcblas-3.9.0-18_linux64_openblas \n",
            "  libdeflate         conda-forge/linux-64::libdeflate-1.18-h0b41bf4_0 \n",
            "  libexpat           conda-forge/linux-64::libexpat-2.5.0-hcb278e6_1 \n",
            "  libgfortran-ng     conda-forge/linux-64::libgfortran-ng-13.2.0-h69a702a_0 \n",
            "  libgfortran5       conda-forge/linux-64::libgfortran5-13.2.0-ha4646dd_0 \n",
            "  libglib            conda-forge/linux-64::libglib-2.78.0-hebfc3b9_0 \n",
            "  libjpeg-turbo      conda-forge/linux-64::libjpeg-turbo-2.1.5.1-hd590300_1 \n",
            "  liblapack          conda-forge/linux-64::liblapack-3.9.0-18_linux64_openblas \n",
            "  libopenblas        conda-forge/linux-64::libopenblas-0.3.24-pthreads_h413a1c8_0 \n",
            "  libpng             conda-forge/linux-64::libpng-1.6.39-h753d276_0 \n",
            "  libtiff            conda-forge/linux-64::libtiff-4.5.1-h8b53f26_1 \n",
            "  libwebp-base       conda-forge/linux-64::libwebp-base-1.3.2-hd590300_0 \n",
            "  libxcb             conda-forge/linux-64::libxcb-1.15-h0b41bf4_0 \n",
            "  matplotlib-base    conda-forge/linux-64::matplotlib-base-3.8.0-py310h62c0568_0 \n",
            "  munkres            conda-forge/noarch::munkres-1.1.4-pyh9f0ad1d_0 \n",
            "  numpy              conda-forge/linux-64::numpy-1.26.0-py310ha4c1d20_0 \n",
            "  openjpeg           conda-forge/linux-64::openjpeg-2.5.0-hfec8fc6_2 \n",
            "  packaging          conda-forge/noarch::packaging-23.1-pyhd8ed1ab_0 \n",
            "  pandas             conda-forge/linux-64::pandas-2.1.0-py310hcc13569_0 \n",
            "  pcre2              conda-forge/linux-64::pcre2-10.40-hc3806b6_0 \n",
            "  pillow             conda-forge/linux-64::pillow-10.0.0-py310h582fbeb_0 \n",
            "  pixman             conda-forge/linux-64::pixman-0.40.0-h36c2ea0_0 \n",
            "  pthread-stubs      conda-forge/linux-64::pthread-stubs-0.4-h36c2ea0_1001 \n",
            "  pycairo            conda-forge/linux-64::pycairo-1.24.0-py310hda9f760_0 \n",
            "  pyparsing          conda-forge/noarch::pyparsing-3.1.1-pyhd8ed1ab_0 \n",
            "  python-dateutil    conda-forge/noarch::python-dateutil-2.8.2-pyhd8ed1ab_0 \n",
            "  python-tzdata      conda-forge/noarch::python-tzdata-2023.3-pyhd8ed1ab_0 \n",
            "  pytz               conda-forge/noarch::pytz-2023.3.post1-pyhd8ed1ab_0 \n",
            "  rdkit              conda-forge/linux-64::rdkit-2023.03.3-py310h399bcf7_0 \n",
            "  reportlab          conda-forge/linux-64::reportlab-4.0.4-py310h2372a71_0 \n",
            "  rlpycairo          conda-forge/noarch::rlpycairo-0.2.0-pyhd8ed1ab_0 \n",
            "  six                conda-forge/noarch::six-1.16.0-pyh6c4a22f_0 \n",
            "  sqlalchemy         conda-forge/linux-64::sqlalchemy-2.0.20-py310h2372a71_0 \n",
            "  typing-extensions  conda-forge/noarch::typing-extensions-4.8.0-hd8ed1ab_0 \n",
            "  typing_extensions  conda-forge/noarch::typing_extensions-4.8.0-pyha770c72_0 \n",
            "  unicodedata2       conda-forge/linux-64::unicodedata2-15.0.0-py310h5764c6d_0 \n",
            "  xorg-kbproto       conda-forge/linux-64::xorg-kbproto-1.0.7-h7f98852_1002 \n",
            "  xorg-libice        conda-forge/linux-64::xorg-libice-1.1.1-hd590300_0 \n",
            "  xorg-libsm         conda-forge/linux-64::xorg-libsm-1.2.4-h7391055_0 \n",
            "  xorg-libx11        conda-forge/linux-64::xorg-libx11-1.8.6-h8ee46fc_0 \n",
            "  xorg-libxau        conda-forge/linux-64::xorg-libxau-1.0.11-hd590300_0 \n",
            "  xorg-libxdmcp      conda-forge/linux-64::xorg-libxdmcp-1.1.3-h7f98852_0 \n",
            "  xorg-libxext       conda-forge/linux-64::xorg-libxext-1.3.4-h0b41bf4_2 \n",
            "  xorg-libxrender    conda-forge/linux-64::xorg-libxrender-0.9.11-hd590300_0 \n",
            "  xorg-renderproto   conda-forge/linux-64::xorg-renderproto-0.11.1-h7f98852_1002 \n",
            "  xorg-xextproto     conda-forge/linux-64::xorg-xextproto-7.3.0-h0b41bf4_1003 \n",
            "  xorg-xproto        conda-forge/linux-64::xorg-xproto-7.0.31-h7f98852_1007 \n",
            "  zlib               conda-forge/linux-64::zlib-1.2.13-h166bdaf_4 \n",
            "\n",
            "The following packages will be UPDATED:\n",
            "\n",
            "  ca-certificates                      2022.12.7-ha878542_0 --> 2023.7.22-hbcca054_0 \n",
            "  certifi                            2022.12.7-pyhd8ed1ab_0 --> 2023.7.22-pyhd8ed1ab_0 \n",
            "  conda                              23.1.0-py310hff52083_0 --> 23.3.1-py310hff52083_0 \n",
            "  openssl                                  3.1.0-h0b41bf4_0 --> 3.1.2-hd590300_0 \n",
            "\n",
            "\n",
            "\n",
            "Downloading and Extracting Packages\n",
            "libtiff-4.5.1        | 407 KB    | :   0% 0/1 [00:00<?, ?it/s]\n",
            "typing-extensions-4. | 10 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\n",
            "\n",
            "conda-23.3.1         | 941 KB    | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "xorg-libxrender-0.9. | 37 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "pandas-2.1.0         | 12.1 MB   | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libjpeg-turbo-2.1.5. | 485 KB    | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "unicodedata2-15.0.0  | 500 KB    | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "xorg-xextproto-7.3.0 | 30 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libbrotlidec-1.1.0   | 32 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "xorg-kbproto-1.0.7   | 27 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "ca-certificates-2023 | 146 KB    | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "font-ttf-source-code | 684 KB    | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
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            "\n",
            "fonts-conda-ecosyste | 4 KB      | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "liblapack-3.9.0      | 14 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "six-1.16.0           | 14 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libwebp-base-1.3.2   | 392 KB    | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libbrotlicommon-1.1. | 68 KB     | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "lerc-4.0.0           | 275 KB    | :   0% 0/1 [00:00<?, ?it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            " ... (more hidden) ...\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "xorg-libxrender-0.9. | 37 KB     | :  43% 0.4337834259994705/1 [00:00<00:00,  1.86it/s]\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "libtiff-4.5.1        | 407 KB    | :   4% 0.03933280198200448/1 [00:00<00:06,  6.42s/it]\n",
            "\n",
            "\n",
            "\n",
            "pandas-2.1.0         | 12.1 MB   | :   0% 0.0012923129151468475/1 [00:00<03:11, 192.25s/it]\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "typing-extensions-4. | 10 KB     | : 100% 1.0/1 [00:00<00:00,  3.81it/s]\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libjpeg-turbo-2.1.5. | 485 KB    | :   3% 0.03300238292352286/1 [00:00<00:08,  8.34s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "unicodedata2-15.0.0  | 500 KB    | :   3% 0.031986880381093694/1 [00:00<00:08,  9.16s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "xorg-xextproto-7.3.0 | 30 KB     | :  54% 0.5412619755533532/1 [00:00<00:00,  1.69it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "typing-extensions-4. | 10 KB     | : 100% 1.0/1 [00:00<00:00,  3.81it/s]\u001b[A\n",
            "\n",
            "\n",
            "xorg-libxrender-0.9. | 37 KB     | : 100% 1.0/1 [00:00<00:00,  3.22it/s]               \u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "xorg-libxrender-0.9. | 37 KB     | : 100% 1.0/1 [00:00<00:00,  3.22it/s]\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "pandas-2.1.0         | 12.1 MB   | :  10% 0.10080040738145411/1 [00:00<00:02,  2.73s/it]   \u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libbrotlidec-1.1.0   | 32 KB     | :  50% 0.5019146524522868/1 [00:00<00:00,  1.40it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "xorg-kbproto-1.0.7   | 27 KB     | :  60% 0.5993123125320068/1 [00:00<00:00,  1.66it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :   0% 0.0003513133779015008/1 [00:00<17:24, 1044.55s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "ca-certificates-2023 | 146 KB    | :  11% 0.10958097849714075/1 [00:00<00:03,  3.62s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "font-ttf-source-code | 684 KB    | :   2% 0.02337852839697837/1 [00:00<00:17, 17.46s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "fonts-conda-ecosyste | 4 KB      | : 100% 1.0/1 [00:00<00:00,  2.43it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "pandas-2.1.0         | 12.1 MB   | :  22% 0.21710856974467038/1 [00:00<00:01,  1.58s/it]\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "liblapack-3.9.0      | 14 KB     | : 100% 1.0/1 [00:00<00:00,  2.21it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
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            "\n",
            "\n",
            "\n",
            "six-1.16.0           | 14 KB     | : 100% 1.0/1 [00:00<00:00,  2.16it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :   3% 0.03196951738903658/1 [00:00<00:10, 11.25s/it]    \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libwebp-base-1.3.2   | 392 KB    | :   4% 0.04077346141403081/1 [00:00<00:11, 11.86s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libbrotlicommon-1.1. | 68 KB     | :  24% 0.23613172875981842/1 [00:00<00:01,  2.09s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "lerc-4.0.0           | 275 KB    | :   6% 0.05814093783490302/1 [00:00<00:08,  8.71s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            " ... (more hidden) ...\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "pandas-2.1.0         | 12.1 MB   | :  32% 0.31661666421097767/1 [00:00<00:00,  1.37s/it]\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libtiff-4.5.1        | 407 KB    | : 100% 1.0/1 [00:00<00:00,  1.74it/s]\n",
            "\n",
            "\n",
            "\n",
            "pandas-2.1.0         | 12.1 MB   | :  43% 0.42775557491360655/1 [00:00<00:00,  1.20s/it]\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  10% 0.09520592541130672/1 [00:00<00:04,  5.02s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  12% 0.12260836888762379/1 [00:00<00:04,  4.81s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "pandas-2.1.0         | 12.1 MB   | :  57% 0.5737869343252003/1 [00:00<00:00,  1.06s/it] \u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "xorg-xextproto-7.3.0 | 30 KB     | : 100% 1.0/1 [00:00<00:00,  1.10it/s]               \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "xorg-xextproto-7.3.0 | 30 KB     | : 100% 1.0/1 [00:00<00:00,  1.10it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "pandas-2.1.0         | 12.1 MB   | :  68% 0.678464280452095/1 [00:00<00:00,  1.06s/it] \u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  15% 0.14895687223023635/1 [00:00<00:04,  4.71s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  18% 0.17916982272976542/1 [00:01<00:03,  4.23s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "pandas-2.1.0         | 12.1 MB   | :  79% 0.7947724428153112/1 [00:01<00:00,  1.03s/it]\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  21% 0.2135985337641125/1 [00:01<00:02,  3.75s/it] \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "pandas-2.1.0         | 12.1 MB   | :  91% 0.9059113535179402/1 [00:01<00:00,  1.01s/it]\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  24% 0.24451411101944456/1 [00:01<00:02,  3.64s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libjpeg-turbo-2.1.5. | 485 KB    | : 100% 1.0/1 [00:01<00:00,  1.21s/it]                \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libjpeg-turbo-2.1.5. | 485 KB    | : 100% 1.0/1 [00:01<00:00,  1.21s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  28% 0.2764836284084811/1 [00:01<00:02,  3.59s/it] \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  32% 0.32039780064616874/1 [00:01<00:02,  3.24s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  36% 0.35552913843631884/1 [00:01<00:02,  3.22s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  39% 0.3871473424474539/1 [00:01<00:01,  3.24s/it] \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  42% 0.4184142330806875/1 [00:01<00:02,  3.45s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  45% 0.4479245568244135/1 [00:01<00:02,  3.71s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  48% 0.4753270003007306/1 [00:02<00:01,  3.75s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  50% 0.5034320705328507/1 [00:02<00:01,  3.92s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  54% 0.5357529012997887/1 [00:02<00:01,  3.90s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "unicodedata2-15.0.0  | 500 KB    | : 100% 1.0/1 [00:02<00:00,  2.22s/it]                 \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "unicodedata2-15.0.0  | 500 KB    | : 100% 1.0/1 [00:02<00:00,  2.22s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  57% 0.5663171651772193/1 [00:02<00:01,  3.81s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libbrotlidec-1.1.0   | 32 KB     | : 100% 1.0/1 [00:02<00:00,  2.76s/it]               \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
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            "\n",
            "\n",
            "libbrotlidec-1.1.0   | 32 KB     | : 100% 1.0/1 [00:02<00:00,  2.76s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  59% 0.5947735487872409/1 [00:02<00:01,  3.74s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  62% 0.6218246788856564/1 [00:02<00:01,  3.81s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "xorg-kbproto-1.0.7   | 27 KB     | : 100% 1.0/1 [00:02<00:00,  3.06s/it]               \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "xorg-kbproto-1.0.7   | 27 KB     | : 100% 1.0/1 [00:02<00:00,  3.06s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  65% 0.6485244956061705/1 [00:02<00:01,  3.93s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "ca-certificates-2023 | 146 KB    | : 100% 1.0/1 [00:02<00:00,  2.68s/it]                \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
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            "\n",
            "\n",
            "\n",
            "ca-certificates-2023 | 146 KB    | : 100% 1.0/1 [00:02<00:00,  2.68s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "fonts-conda-ecosyste | 4 KB      | : 100% 1.0/1 [00:02<00:00,  2.43it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "conda-23.3.1         | 941 KB    | : 100% 1.0/1 [00:02<00:00,  2.75s/it]                \u001b[A\u001b[A\n",
            "\n",
            "conda-23.3.1         | 941 KB    | : 100% 1.0/1 [00:02<00:00,  2.75s/it]\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  68% 0.6829532066405176/1 [00:02<00:01,  3.68s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "liblapack-3.9.0      | 14 KB     | : 100% 1.0/1 [00:02<00:00,  2.21it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  72% 0.7230029317212887/1 [00:02<00:00,  3.31s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "six-1.16.0           | 14 KB     | : 100% 1.0/1 [00:03<00:00,  2.16it/s]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  76% 0.7584855828893402/1 [00:03<00:00,  3.21s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  79% 0.7946708608131948/1 [00:03<00:00,  3.07s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libbrotlicommon-1.1. | 68 KB     | : 100% 1.0/1 [00:03<00:00,  3.20s/it]                \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
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            "\n",
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            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libbrotlicommon-1.1. | 68 KB     | : 100% 1.0/1 [00:03<00:00,  3.20s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  84% 0.837531092917178/1 [00:03<00:00,  2.93s/it] \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libwebp-base-1.3.2   | 392 KB    | : 100% 1.0/1 [00:03<00:00,  3.23s/it]                \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "libwebp-base-1.3.2   | 392 KB    | : 100% 1.0/1 [00:03<00:00,  3.23s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  89% 0.886012339067585/1 [00:03<00:00,  2.65s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  94% 0.9436277330434312/1 [00:03<00:00,  2.33s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "pillow-10.0.0        | 44.5 MB   | :  99% 0.9942168594612473/1 [00:03<00:00,  2.21s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
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            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "lerc-4.0.0           | 275 KB    | : 100% 1.0/1 [00:03<00:00,  3.61s/it]                \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
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            "\n",
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            "\n",
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            "\n",
            "\n",
            "\n",
            "lerc-4.0.0           | 275 KB    | : 100% 1.0/1 [00:03<00:00,  3.61s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "font-ttf-source-code | 684 KB    | : 100% 1.0/1 [00:03<00:00,  3.79s/it]                \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "font-ttf-source-code | 684 KB    | : 100% 1.0/1 [00:03<00:00,  3.79s/it]\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
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            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            " ... (more hidden) ...\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
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            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\n",
            " ... (more hidden) ...\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "pandas-2.1.0         | 12.1 MB   | : 100% 1.0/1 [00:09<00:00,  1.01s/it]               \u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
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            "\n",
            "pillow-10.0.0        | 44.5 MB   | : 100% 1.0/1 [00:15<00:00,  2.21s/it]               \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \n",
            "                                                                        \u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "                                                                        \u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
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            "\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\u001b[A\n",
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            "\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "\n",
            "\n",
            "\n",
            "\n",
            "\u001b[A\u001b[A\u001b[A\u001b[A\u001b[A\n",
            "Preparing transaction: | \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\bdone\n",
            "Verifying transaction: / \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\bdone\n",
            "Executing transaction: | \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\b- \b\b\\ \b\b| \b\b/ \b\bdone\n"
          ]
        }
      ]
    },
    {
      "cell_type": "markdown",
      "source": [
        "# **Import libraries**"
      ],
      "metadata": {
        "id": "2ZhhLDoYtedS"
      }
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "oFdwmxQsny8g"
      },
      "outputs": [],
      "source": [
        "import rdkit\n",
        "import pandas as pd\n",
        "import numpy as np\n",
        "import os"
      ]
    },
    {
      "cell_type": "markdown",
      "source": [
        "# **ChemDiv library of Serine Proteases Inhibitors**\n",
        "https://www.chemdiv.com/catalog/focused-and-targeted-libraries/serine-proteases-inhibitors-library/\n",
        "\n",
        "After converting the structures to smi file, you can modify/run the following cell as needed."
      ],
      "metadata": {
        "id": "xWD_draqfp1i"
      }
    },
    {
      "cell_type": "code",
      "source": [
        "!unzip SPIL.zip"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "8uecdejcE74N",
        "outputId": "bc2488dc-db42-4bce-bfb1-8a524182d525"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Archive:  SPIL.zip\n",
            "  inflating: SPIL.smi                \n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "%%bash\n",
        "\n",
        "split -l 5000 --additional-suffix=.csv SPIL.smi SPIL_\n",
        "\n",
        "first=1\n",
        "for f in SPIL_*.csv;\n",
        "do\n",
        "  if [ $first -eq 1 ]; then\n",
        "    first=0\n",
        "  else\n",
        "    echo \"Smiles\" > tmpfile; cat $f >> tmpfile; mv tmpfile $f;\n",
        "  fi\n",
        "done\n"
      ],
      "metadata": {
        "id": "EuzE0Uljh2eG"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "lib = pd.read_csv('SPIL_af.csv')\n",
        "lib"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 423
        },
        "id": "x4lTUPX9boPV",
        "outputId": "e49cf70d-abb7-4c71-f056-0b309bcfb9bd"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "                                                 Smiles\n",
              "0     c1(n(c(=O)c2c(n1)ccs2)c1ccc(cc1)F)N1CCC(C(=O)N...\n",
              "1     c1(n(c(=O)c2c(n1)ccs2)c1ccc(cc1)F)N1CCC(C(=O)N...\n",
              "2     n1(c(nc2c(c1=O)scc2)N1CCC(C(=O)Nc2ccc(Cl)cc2)C...\n",
              "3     n1(c(nc2c(c1=O)scc2)N1CCC(C(=O)NCc2occc2)CC1)c...\n",
              "4     n1(c(nc2c(c1=O)scc2)N1CCC(C(=O)NCc2ccccc2)CC1)...\n",
              "...                                                 ...\n",
              "4995  c12c(c(=O)[nH]c(n1)N1CC(C(=O)O)CCC1)scc2c1ccc(...\n",
              "4996  c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NCCC(C)C)CC1)scc...\n",
              "4997  c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NC3CC3)CC1)scc2c...\n",
              "4998  c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NC3CCCCCC3)CC1)s...\n",
              "4999  c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NCCCC)CC1)scc2c1...\n",
              "\n",
              "[5000 rows x 1 columns]"
            ],
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              "  <div id=\"df-69716e4f-28bd-4b31-99f9-6e9da35461ff\" class=\"colab-df-container\">\n",
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              "<style scoped>\n",
              "    .dataframe tbody tr th:only-of-type {\n",
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              "      <th>Smiles</th>\n",
              "    </tr>\n",
              "  </thead>\n",
              "  <tbody>\n",
              "    <tr>\n",
              "      <th>0</th>\n",
              "      <td>c1(n(c(=O)c2c(n1)ccs2)c1ccc(cc1)F)N1CCC(C(=O)N...</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>1</th>\n",
              "      <td>c1(n(c(=O)c2c(n1)ccs2)c1ccc(cc1)F)N1CCC(C(=O)N...</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>2</th>\n",
              "      <td>n1(c(nc2c(c1=O)scc2)N1CCC(C(=O)Nc2ccc(Cl)cc2)C...</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>3</th>\n",
              "      <td>n1(c(nc2c(c1=O)scc2)N1CCC(C(=O)NCc2occc2)CC1)c...</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>4</th>\n",
              "      <td>n1(c(nc2c(c1=O)scc2)N1CCC(C(=O)NCc2ccccc2)CC1)...</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>...</th>\n",
              "      <td>...</td>\n",
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              "    <tr>\n",
              "      <th>4995</th>\n",
              "      <td>c12c(c(=O)[nH]c(n1)N1CC(C(=O)O)CCC1)scc2c1ccc(...</td>\n",
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              "    <tr>\n",
              "      <th>4996</th>\n",
              "      <td>c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NCCC(C)C)CC1)scc...</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>4997</th>\n",
              "      <td>c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NC3CC3)CC1)scc2c...</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>4998</th>\n",
              "      <td>c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NC3CCCCCC3)CC1)s...</td>\n",
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              "    <tr>\n",
              "      <th>4999</th>\n",
              "      <td>c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NCCCC)CC1)scc2c1...</td>\n",
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              "<p>5000 rows × 1 columns</p>\n",
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              "  </svg>\n",
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              "\n",
              "  <style>\n",
              "    .colab-df-container {\n",
              "      display:flex;\n",
              "      gap: 12px;\n",
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              "\n",
              "    .colab-df-convert {\n",
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              "\n",
              "    .colab-df-convert:hover {\n",
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              "\n",
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              "  </style>\n",
              "\n",
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              "      const buttonEl =\n",
              "        document.querySelector('#df-69716e4f-28bd-4b31-99f9-6e9da35461ff button.colab-df-convert');\n",
              "      buttonEl.style.display =\n",
              "        google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
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              "      async function convertToInteractive(key) {\n",
              "        const element = document.querySelector('#df-69716e4f-28bd-4b31-99f9-6e9da35461ff');\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",
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              "\n",
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              "\n",
              "  .colab-df-quickchart:hover {\n",
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              "    fill: var(--button-hover-fill-color);\n",
              "  }\n",
              "\n",
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              "\n",
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              "    border: 2px solid var(--fill-color);\n",
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              "    animation:\n",
              "      spin 1s steps(1) infinite;\n",
              "  }\n",
              "\n",
              "  @keyframes spin {\n",
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              "      border-color: transparent;\n",
              "      border-bottom-color: var(--fill-color);\n",
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              "    }\n",
              "    90% {\n",
              "      border-color: transparent;\n",
              "      border-bottom-color: var(--fill-color);\n",
              "    }\n",
              "  }\n",
              "</style>\n",
              "\n",
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              "    async function quickchart(key) {\n",
              "      const quickchartButtonEl =\n",
              "        document.querySelector('#' + key + ' button');\n",
              "      quickchartButtonEl.disabled = true;  // To prevent multiple clicks.\n",
              "      quickchartButtonEl.classList.add('colab-df-spinner');\n",
              "      try {\n",
              "        const charts = await google.colab.kernel.invokeFunction(\n",
              "            'suggestCharts', [key], {});\n",
              "      } catch (error) {\n",
              "        console.error('Error during call to suggestCharts:', error);\n",
              "      }\n",
              "      quickchartButtonEl.classList.remove('colab-df-spinner');\n",
              "      quickchartButtonEl.classList.add('colab-df-quickchart-complete');\n",
              "    }\n",
              "    (() => {\n",
              "      let quickchartButtonEl =\n",
              "        document.querySelector('#df-01c1d9de-a979-48ff-951f-689cc10dfc6b button');\n",
              "      quickchartButtonEl.style.display =\n",
              "        google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "    })();\n",
              "  </script>\n",
              "</div>\n",
              "    </div>\n",
              "  </div>\n"
            ]
          },
          "metadata": {},
          "execution_count": 47
        }
      ]
    },
    {
      "cell_type": "markdown",
      "source": [
        "**Generate Morgan fingerprints**\n"
      ],
      "metadata": {
        "id": "R5UY421Oqz57"
      }
    },
    {
      "cell_type": "code",
      "source": [
        "from rdkit.Chem import AllChem\n",
        "from rdkit import Chem\n",
        "\n",
        "def Morgan(Smiles):\n",
        "  fingerprints = []\n",
        "  for smile in Smiles:\n",
        "    ml = Chem.MolFromSmiles(smile)\n",
        "    Fp = AllChem.GetMorganFingerprintAsBitVect(ml,2,1024)\n",
        "    arr = np.array(Fp)\n",
        "    fingerprints.append(arr)\n",
        "    Morgan_array = np.array(fingerprints)\n",
        "  return Morgan_array"
      ],
      "metadata": {
        "id": "j037OcaC9ErW"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "directory = '/content/'\n",
        "final = pd.DataFrame()\n",
        "for filename in os.listdir(directory):\n",
        "    if filename.endswith(\".csv\"):\n",
        "      df = pd.read_csv(os.path.join(directory, filename))\n",
        "      print(filename, 'is being processed now...')\n",
        "      Fingerprints = Morgan(df[\"Smiles\"])\n",
        "      df_Fp = pd.DataFrame(Fingerprints, columns= [\"Bit_{}\".format(i)\n",
        "                      for i in range(Fingerprints.shape[1])])\n",
        "      df1 = pd.concat([df, df_Fp], axis=1)\n",
        "      final = pd.concat([final, df1], ignore_index=True)\n",
        "      print(filename, 'is done!')\n",
        "      del df1"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "mW4P0aR-hdCq",
        "outputId": "7e213065-2bd6-4f18-811e-9fc18595e369"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "SPIL_ad.csv is being processed now...\n",
            "SPIL_ad.csv is done!\n",
            "SPIL_ae.csv is being processed now...\n",
            "SPIL_ae.csv is done!\n",
            "SPIL_ag.csv is being processed now...\n",
            "SPIL_ag.csv is done!\n",
            "SPIL_ab.csv is being processed now...\n",
            "SPIL_ab.csv is done!\n",
            "SPIL_aa.csv is being processed now...\n",
            "SPIL_aa.csv is done!\n",
            "SPIL_ac.csv is being processed now...\n",
            "SPIL_ac.csv is done!\n",
            "SPIL_af.csv is being processed now...\n",
            "SPIL_af.csv is done!\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "final"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 530
        },
        "id": "fdnr9TihmqIq",
        "outputId": "7c3193df-ba9e-44c7-ffe2-d7438a133d4d"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "                                                  Smiles  Bit_0  Bit_1  Bit_2  \\\n",
              "0      c1(n(nc(c1)C)c1ccc(NS(=O)(=O)c2ccc(C(=O)OCC)cc...      0      0      0   \n",
              "1      S(=O)(=O)(c1ccc(C(=O)N2CCN(c3c4c(cc(cc4)Cl)ncc...      0      0      0   \n",
              "2          C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)OC12CCCCC1)C      0      0      1   \n",
              "3                C(=O)(Nc1c(C(=O)Cc2ccccc2)cccc1)c1sccc1      0      0      0   \n",
              "4      C1(C(=O)OCC)(CCN(CC(=O)Nc2ccc(Cl)cc2)CC1)c1ccccc1      0      0      0   \n",
              "...                                                  ...    ...    ...    ...   \n",
              "31967  c12c(c(=O)[nH]c(n1)N1CC(C(=O)O)CCC1)scc2c1ccc(...      0      0      0   \n",
              "31968  c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NCCC(C)C)CC1)scc...      0      1      0   \n",
              "31969  c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NC3CC3)CC1)scc2c...      0      0      0   \n",
              "31970  c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NC3CCCCCC3)CC1)s...      0      0      1   \n",
              "31971  c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NCCCC)CC1)scc2c1...      0      0      0   \n",
              "\n",
              "       Bit_3  Bit_4  Bit_5  Bit_6  Bit_7  Bit_8  ...  Bit_1014  Bit_1015  \\\n",
              "0          0      1      0      0      0      0  ...         0         0   \n",
              "1          0      0      0      0      0      0  ...         0         0   \n",
              "2          0      1      0      0      0      0  ...         0         0   \n",
              "3          0      0      0      0      0      0  ...         0         0   \n",
              "4          0      0      0      0      0      0  ...         0         0   \n",
              "...      ...    ...    ...    ...    ...    ...  ...       ...       ...   \n",
              "31967      0      1      0      0      0      0  ...         0         0   \n",
              "31968      0      0      0      0      0      0  ...         0         0   \n",
              "31969      0      0      0      0      0      0  ...         0         0   \n",
              "31970      0      1      0      0      0      0  ...         0         0   \n",
              "31971      0      0      0      0      0      0  ...         0         0   \n",
              "\n",
              "       Bit_1016  Bit_1017  Bit_1018  Bit_1019  Bit_1020  Bit_1021  Bit_1022  \\\n",
              "0             0         0         0         0         0         0         0   \n",
              "1             0         0         0         0         0         0         0   \n",
              "2             0         0         0         0         0         0         0   \n",
              "3             0         0         0         0         0         0         0   \n",
              "4             0         0         0         0         0         0         0   \n",
              "...         ...       ...       ...       ...       ...       ...       ...   \n",
              "31967         0         0         0         1         0         0         0   \n",
              "31968         0         0         0         1         0         0         0   \n",
              "31969         0         0         0         1         0         0         0   \n",
              "31970         0         0         0         1         0         0         0   \n",
              "31971         0         0         0         1         0         0         0   \n",
              "\n",
              "       Bit_1023  \n",
              "0             0  \n",
              "1             0  \n",
              "2             0  \n",
              "3             0  \n",
              "4             0  \n",
              "...         ...  \n",
              "31967         0  \n",
              "31968         0  \n",
              "31969         0  \n",
              "31970         0  \n",
              "31971         0  \n",
              "\n",
              "[31972 rows x 1025 columns]"
            ],
            "text/html": [
              "\n",
              "  <div id=\"df-76692545-5369-45bc-8af7-635a7d364e02\" class=\"colab-df-container\">\n",
              "    <div>\n",
              "<style scoped>\n",
              "    .dataframe tbody tr th:only-of-type {\n",
              "        vertical-align: middle;\n",
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              "<table border=\"1\" class=\"dataframe\">\n",
              "  <thead>\n",
              "    <tr style=\"text-align: right;\">\n",
              "      <th></th>\n",
              "      <th>Smiles</th>\n",
              "      <th>Bit_0</th>\n",
              "      <th>Bit_1</th>\n",
              "      <th>Bit_2</th>\n",
              "      <th>Bit_3</th>\n",
              "      <th>Bit_4</th>\n",
              "      <th>Bit_5</th>\n",
              "      <th>Bit_6</th>\n",
              "      <th>Bit_7</th>\n",
              "      <th>Bit_8</th>\n",
              "      <th>...</th>\n",
              "      <th>Bit_1014</th>\n",
              "      <th>Bit_1015</th>\n",
              "      <th>Bit_1016</th>\n",
              "      <th>Bit_1017</th>\n",
              "      <th>Bit_1018</th>\n",
              "      <th>Bit_1019</th>\n",
              "      <th>Bit_1020</th>\n",
              "      <th>Bit_1021</th>\n",
              "      <th>Bit_1022</th>\n",
              "      <th>Bit_1023</th>\n",
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              "      <td>S(=O)(=O)(c1ccc(C(=O)N2CCN(c3c4c(cc(cc4)Cl)ncc...</td>\n",
              "      <td>0</td>\n",
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              "    <tr>\n",
              "      <th>2</th>\n",
              "      <td>C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)OC12CCCCC1)C</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\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>...</td>\n",
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              "      <td>0</td>\n",
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              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
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              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>3</th>\n",
              "      <td>C(=O)(Nc1c(C(=O)Cc2ccccc2)cccc1)c1sccc1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
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              "    </tr>\n",
              "    <tr>\n",
              "      <th>4</th>\n",
              "      <td>C1(C(=O)OCC)(CCN(CC(=O)Nc2ccc(Cl)cc2)CC1)c1ccccc1</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
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              "      <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>31967</th>\n",
              "      <td>c12c(c(=O)[nH]c(n1)N1CC(C(=O)O)CCC1)scc2c1ccc(...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
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              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>31968</th>\n",
              "      <td>c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NCCC(C)C)CC1)scc...</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
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              "      <td>0</td>\n",
              "      <td>0</td>\n",
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              "    <tr>\n",
              "      <th>31969</th>\n",
              "      <td>c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NC3CC3)CC1)scc2c...</td>\n",
              "      <td>0</td>\n",
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              "      <td>0</td>\n",
              "      <td>0</td>\n",
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              "    <tr>\n",
              "      <th>31970</th>\n",
              "      <td>c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NC3CCCCCC3)CC1)s...</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
              "      <td>0</td>\n",
              "      <td>1</td>\n",
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              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
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              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>31971</th>\n",
              "      <td>c12c(c(=O)[nH]c(n1)N1CCC(C(=O)NCCCC)CC1)scc2c1...</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",
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              "      <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",
              "      <td>0</td>\n",
              "      <td>0</td>\n",
              "    </tr>\n",
              "  </tbody>\n",
              "</table>\n",
              "<p>31972 rows × 1025 columns</p>\n",
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              "    </button>\n",
              "\n",
              "  <style>\n",
              "    .colab-df-container {\n",
              "      display:flex;\n",
              "      gap: 12px;\n",
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              "\n",
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              "      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-76692545-5369-45bc-8af7-635a7d364e02 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-76692545-5369-45bc-8af7-635a7d364e02');\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",
              "\n",
              "\n",
              "<div id=\"df-25417d40-2038-4cb8-ad4c-4e87b51a7abb\">\n",
              "  <button class=\"colab-df-quickchart\" onclick=\"quickchart('df-25417d40-2038-4cb8-ad4c-4e87b51a7abb')\"\n",
              "            title=\"Suggest charts.\"\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",
              "    <g>\n",
              "        <path d=\"M19 3H5c-1.1 0-2 .9-2 2v14c0 1.1.9 2 2 2h14c1.1 0 2-.9 2-2V5c0-1.1-.9-2-2-2zM9 17H7v-7h2v7zm4 0h-2V7h2v10zm4 0h-2v-4h2v4z\"/>\n",
              "    </g>\n",
              "</svg>\n",
              "  </button>\n",
              "\n",
              "<style>\n",
              "  .colab-df-quickchart {\n",
              "      --bg-color: #E8F0FE;\n",
              "      --fill-color: #1967D2;\n",
              "      --hover-bg-color: #E2EBFA;\n",
              "      --hover-fill-color: #174EA6;\n",
              "      --disabled-fill-color: #AAA;\n",
              "      --disabled-bg-color: #DDD;\n",
              "  }\n",
              "\n",
              "  [theme=dark] .colab-df-quickchart {\n",
              "      --bg-color: #3B4455;\n",
              "      --fill-color: #D2E3FC;\n",
              "      --hover-bg-color: #434B5C;\n",
              "      --hover-fill-color: #FFFFFF;\n",
              "      --disabled-bg-color: #3B4455;\n",
              "      --disabled-fill-color: #666;\n",
              "  }\n",
              "\n",
              "  .colab-df-quickchart {\n",
              "    background-color: var(--bg-color);\n",
              "    border: none;\n",
              "    border-radius: 50%;\n",
              "    cursor: pointer;\n",
              "    display: none;\n",
              "    fill: var(--fill-color);\n",
              "    height: 32px;\n",
              "    padding: 0;\n",
              "    width: 32px;\n",
              "  }\n",
              "\n",
              "  .colab-df-quickchart:hover {\n",
              "    background-color: var(--hover-bg-color);\n",
              "    box-shadow: 0 1px 2px rgba(60, 64, 67, 0.3), 0 1px 3px 1px rgba(60, 64, 67, 0.15);\n",
              "    fill: var(--button-hover-fill-color);\n",
              "  }\n",
              "\n",
              "  .colab-df-quickchart-complete:disabled,\n",
              "  .colab-df-quickchart-complete:disabled:hover {\n",
              "    background-color: var(--disabled-bg-color);\n",
              "    fill: var(--disabled-fill-color);\n",
              "    box-shadow: none;\n",
              "  }\n",
              "\n",
              "  .colab-df-spinner {\n",
              "    border: 2px solid var(--fill-color);\n",
              "    border-color: transparent;\n",
              "    border-bottom-color: var(--fill-color);\n",
              "    animation:\n",
              "      spin 1s steps(1) infinite;\n",
              "  }\n",
              "\n",
              "  @keyframes spin {\n",
              "    0% {\n",
              "      border-color: transparent;\n",
              "      border-bottom-color: var(--fill-color);\n",
              "      border-left-color: var(--fill-color);\n",
              "    }\n",
              "    20% {\n",
              "      border-color: transparent;\n",
              "      border-left-color: var(--fill-color);\n",
              "      border-top-color: var(--fill-color);\n",
              "    }\n",
              "    30% {\n",
              "      border-color: transparent;\n",
              "      border-left-color: var(--fill-color);\n",
              "      border-top-color: var(--fill-color);\n",
              "      border-right-color: var(--fill-color);\n",
              "    }\n",
              "    40% {\n",
              "      border-color: transparent;\n",
              "      border-right-color: var(--fill-color);\n",
              "      border-top-color: var(--fill-color);\n",
              "    }\n",
              "    60% {\n",
              "      border-color: transparent;\n",
              "      border-right-color: var(--fill-color);\n",
              "    }\n",
              "    80% {\n",
              "      border-color: transparent;\n",
              "      border-right-color: var(--fill-color);\n",
              "      border-bottom-color: var(--fill-color);\n",
              "    }\n",
              "    90% {\n",
              "      border-color: transparent;\n",
              "      border-bottom-color: var(--fill-color);\n",
              "    }\n",
              "  }\n",
              "</style>\n",
              "\n",
              "  <script>\n",
              "    async function quickchart(key) {\n",
              "      const quickchartButtonEl =\n",
              "        document.querySelector('#' + key + ' button');\n",
              "      quickchartButtonEl.disabled = true;  // To prevent multiple clicks.\n",
              "      quickchartButtonEl.classList.add('colab-df-spinner');\n",
              "      try {\n",
              "        const charts = await google.colab.kernel.invokeFunction(\n",
              "            'suggestCharts', [key], {});\n",
              "      } catch (error) {\n",
              "        console.error('Error during call to suggestCharts:', error);\n",
              "      }\n",
              "      quickchartButtonEl.classList.remove('colab-df-spinner');\n",
              "      quickchartButtonEl.classList.add('colab-df-quickchart-complete');\n",
              "    }\n",
              "    (() => {\n",
              "      let quickchartButtonEl =\n",
              "        document.querySelector('#df-25417d40-2038-4cb8-ad4c-4e87b51a7abb button');\n",
              "      quickchartButtonEl.style.display =\n",
              "        google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "    })();\n",
              "  </script>\n",
              "</div>\n",
              "    </div>\n",
              "  </div>\n"
            ]
          },
          "metadata": {},
          "execution_count": 50
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "final.to_csv('SPIL_Morganfp2_1024.csv', index=False)"
      ],
      "metadata": {
        "id": "VTte1wvLaVtQ"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "! zip 'SPIL_Morgan.zip' SPIL_Morganfp2_1024.csv"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "rQ2DZNSXu6K4",
        "outputId": "903f199c-f358-4eb2-8331-4fc6f4085cf6"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "  adding: SPIL_Morganfp2_1024.csv (deflated 96%)\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "%%bash\n",
        "rm SPIL_a*.csv"
      ],
      "metadata": {
        "id": "BOqz0Gjh085T"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "markdown",
      "source": [
        "# **2. Screening**"
      ],
      "metadata": {
        "id": "SleQRwp5n3-j"
      }
    },
    {
      "cell_type": "code",
      "source": [
        "import pickle"
      ],
      "metadata": {
        "id": "c67Ccn3Bn8PJ"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "!unzip Models.zip"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "tUMIJ5innRJa",
        "outputId": "3eae8ec2-ba98-40e8-d063-afb1bfe4af4b"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Archive:  Models.zip\n",
            "  inflating: SVM_model.pkl           \n",
            "  inflating: XGB_model.pkl           \n",
            "  inflating: Rf_model.pkl            \n"
          ]
        }
      ]
    },
    {
      "cell_type": "markdown",
      "source": [
        "## **Random forest**"
      ],
      "metadata": {
        "id": "zn45NLDjnuux"
      }
    },
    {
      "cell_type": "code",
      "source": [
        "with open('Rf_model.pkl', 'rb') as f:\n",
        "  rf = pickle.load(f)"
      ],
      "metadata": {
        "id": "jqGvoXPdnvb1"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "pred_proba_rf = rf.predict_proba(final.iloc[:, 1:])"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "6Qw9RuugoEXU",
        "outputId": "7f6ca281-a9ef-44c4-9508-019e2f37fe4c"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stderr",
          "text": [
            "/usr/local/lib/python3.10/dist-packages/sklearn/utils/validation.py:767: FutureWarning: is_sparse is deprecated and will be removed in a future version. Check `isinstance(dtype, pd.SparseDtype)` instead.\n",
            "  if not hasattr(array, \"sparse\") and array.dtypes.apply(is_sparse).any():\n",
            "/usr/local/lib/python3.10/dist-packages/sklearn/utils/validation.py:605: FutureWarning: is_sparse is deprecated and will be removed in a future version. Check `isinstance(dtype, pd.SparseDtype)` instead.\n",
            "  if is_sparse(pd_dtype):\n",
            "/usr/local/lib/python3.10/dist-packages/sklearn/utils/validation.py:614: FutureWarning: is_sparse is deprecated and will be removed in a future version. Check `isinstance(dtype, pd.SparseDtype)` instead.\n",
            "  if is_sparse(pd_dtype) or not is_extension_array_dtype(pd_dtype):\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "active_proba_rf = []\n",
        "\n",
        "for row in pred_proba_rf:\n",
        "  active_proba_rf.append(row[1])\n",
        "  res_rf = pd.DataFrame(active_proba_rf)\n",
        "res_rf.head()"
      ],
      "metadata": {
        "id": "Hpfb6kVDojfS"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "markdown",
      "source": [
        "## **XGBoost**"
      ],
      "metadata": {
        "id": "xu6G75PKpeB5"
      }
    },
    {
      "cell_type": "code",
      "source": [
        "with open('XGB_model.pkl', 'rb') as f:\n",
        "  xgb = pickle.load(f)"
      ],
      "metadata": {
        "id": "CxcV3ADzpgrP"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "pred_proba_xgb = xgb.predict_proba(final.iloc[:, 1:])\n",
        "\n",
        "active_proba_xgb = []\n",
        "\n",
        "for row in pred_proba_xgb:\n",
        "  active_proba_xgb.append(row[1])\n",
        "  res_xgb = pd.DataFrame(active_proba_xgb)\n",
        "res_xgb.head()"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 374
        },
        "id": "5TVHv4ALpgrQ",
        "outputId": "16c841d8-f6bb-49b5-acad-9ca203a3ef7f"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stderr",
          "text": [
            "/usr/local/lib/python3.10/dist-packages/xgboost/data.py:312: FutureWarning: is_sparse is deprecated and will be removed in a future version. Check `isinstance(dtype, pd.SparseDtype)` instead.\n",
            "  if is_sparse(dtype):\n",
            "/usr/local/lib/python3.10/dist-packages/xgboost/data.py:314: FutureWarning: is_categorical_dtype is deprecated and will be removed in a future version. Use isinstance(dtype, CategoricalDtype) instead\n",
            "  elif is_categorical_dtype(dtype) and enable_categorical:\n",
            "/usr/local/lib/python3.10/dist-packages/xgboost/data.py:345: FutureWarning: is_categorical_dtype is deprecated and will be removed in a future version. Use isinstance(dtype, CategoricalDtype) instead\n",
            "  if is_categorical_dtype(dtype)\n",
            "/usr/local/lib/python3.10/dist-packages/xgboost/data.py:336: FutureWarning: is_categorical_dtype is deprecated and will be removed in a future version. Use isinstance(dtype, CategoricalDtype) instead\n",
            "  return is_int or is_bool or is_float or is_categorical_dtype(dtype)\n"
          ]
        },
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "          0\n",
              "0  0.000806\n",
              "1  0.036547\n",
              "2  0.011355\n",
              "3  0.007270\n",
              "4  0.000548"
            ],
            "text/html": [
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              "<style scoped>\n",
              "    .dataframe tbody tr th:only-of-type {\n",
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              "  <style>\n",
              "    .colab-df-container {\n",
              "      display:flex;\n",
              "      gap: 12px;\n",
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              "\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",
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              "\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",
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              "\n",
              "    .colab-df-buttons div {\n",
              "      margin-bottom: 4px;\n",
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              "\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",
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              "\n",
              "    <script>\n",
              "      const buttonEl =\n",
              "        document.querySelector('#df-666fe562-0a88-489b-8565-5b2ef30fae64 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-666fe562-0a88-489b-8565-5b2ef30fae64');\n",
              "        const dataTable =\n",
              "          await google.colab.kernel.invokeFunction('convertToInteractive',\n",
              "                                                    [key], {});\n",
              "        if (!dataTable) return;\n",
              "\n",
              "        const docLinkHtml = 'Like what you see? Visit the ' +\n",
              "          '<a target=\"_blank\" href=https://colab.research.google.com/notebooks/data_table.ipynb>data table notebook</a>'\n",
              "          + ' to learn more about interactive tables.';\n",
              "        element.innerHTML = '';\n",
              "        dataTable['output_type'] = 'display_data';\n",
              "        await google.colab.output.renderOutput(dataTable, element);\n",
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              "\n",
              "\n",
              "<div id=\"df-1e22449f-5b4e-4157-9782-999535c4f96b\">\n",
              "  <button class=\"colab-df-quickchart\" onclick=\"quickchart('df-1e22449f-5b4e-4157-9782-999535c4f96b')\"\n",
              "            title=\"Suggest charts.\"\n",
              "            style=\"display:none;\">\n",
              "\n",
              "<svg xmlns=\"http://www.w3.org/2000/svg\" height=\"24px\"viewBox=\"0 0 24 24\"\n",
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              "    </g>\n",
              "</svg>\n",
              "  </button>\n",
              "\n",
              "<style>\n",
              "  .colab-df-quickchart {\n",
              "      --bg-color: #E8F0FE;\n",
              "      --fill-color: #1967D2;\n",
              "      --hover-bg-color: #E2EBFA;\n",
              "      --hover-fill-color: #174EA6;\n",
              "      --disabled-fill-color: #AAA;\n",
              "      --disabled-bg-color: #DDD;\n",
              "  }\n",
              "\n",
              "  [theme=dark] .colab-df-quickchart {\n",
              "      --bg-color: #3B4455;\n",
              "      --fill-color: #D2E3FC;\n",
              "      --hover-bg-color: #434B5C;\n",
              "      --hover-fill-color: #FFFFFF;\n",
              "      --disabled-bg-color: #3B4455;\n",
              "      --disabled-fill-color: #666;\n",
              "  }\n",
              "\n",
              "  .colab-df-quickchart {\n",
              "    background-color: var(--bg-color);\n",
              "    border: none;\n",
              "    border-radius: 50%;\n",
              "    cursor: pointer;\n",
              "    display: none;\n",
              "    fill: var(--fill-color);\n",
              "    height: 32px;\n",
              "    padding: 0;\n",
              "    width: 32px;\n",
              "  }\n",
              "\n",
              "  .colab-df-quickchart:hover {\n",
              "    background-color: var(--hover-bg-color);\n",
              "    box-shadow: 0 1px 2px rgba(60, 64, 67, 0.3), 0 1px 3px 1px rgba(60, 64, 67, 0.15);\n",
              "    fill: var(--button-hover-fill-color);\n",
              "  }\n",
              "\n",
              "  .colab-df-quickchart-complete:disabled,\n",
              "  .colab-df-quickchart-complete:disabled:hover {\n",
              "    background-color: var(--disabled-bg-color);\n",
              "    fill: var(--disabled-fill-color);\n",
              "    box-shadow: none;\n",
              "  }\n",
              "\n",
              "  .colab-df-spinner {\n",
              "    border: 2px solid var(--fill-color);\n",
              "    border-color: transparent;\n",
              "    border-bottom-color: var(--fill-color);\n",
              "    animation:\n",
              "      spin 1s steps(1) infinite;\n",
              "  }\n",
              "\n",
              "  @keyframes spin {\n",
              "    0% {\n",
              "      border-color: transparent;\n",
              "      border-bottom-color: var(--fill-color);\n",
              "      border-left-color: var(--fill-color);\n",
              "    }\n",
              "    20% {\n",
              "      border-color: transparent;\n",
              "      border-left-color: var(--fill-color);\n",
              "      border-top-color: var(--fill-color);\n",
              "    }\n",
              "    30% {\n",
              "      border-color: transparent;\n",
              "      border-left-color: var(--fill-color);\n",
              "      border-top-color: var(--fill-color);\n",
              "      border-right-color: var(--fill-color);\n",
              "    }\n",
              "    40% {\n",
              "      border-color: transparent;\n",
              "      border-right-color: var(--fill-color);\n",
              "      border-top-color: var(--fill-color);\n",
              "    }\n",
              "    60% {\n",
              "      border-color: transparent;\n",
              "      border-right-color: var(--fill-color);\n",
              "    }\n",
              "    80% {\n",
              "      border-color: transparent;\n",
              "      border-right-color: var(--fill-color);\n",
              "      border-bottom-color: var(--fill-color);\n",
              "    }\n",
              "    90% {\n",
              "      border-color: transparent;\n",
              "      border-bottom-color: var(--fill-color);\n",
              "    }\n",
              "  }\n",
              "</style>\n",
              "\n",
              "  <script>\n",
              "    async function quickchart(key) {\n",
              "      const quickchartButtonEl =\n",
              "        document.querySelector('#' + key + ' button');\n",
              "      quickchartButtonEl.disabled = true;  // To prevent multiple clicks.\n",
              "      quickchartButtonEl.classList.add('colab-df-spinner');\n",
              "      try {\n",
              "        const charts = await google.colab.kernel.invokeFunction(\n",
              "            'suggestCharts', [key], {});\n",
              "      } catch (error) {\n",
              "        console.error('Error during call to suggestCharts:', error);\n",
              "      }\n",
              "      quickchartButtonEl.classList.remove('colab-df-spinner');\n",
              "      quickchartButtonEl.classList.add('colab-df-quickchart-complete');\n",
              "    }\n",
              "    (() => {\n",
              "      let quickchartButtonEl =\n",
              "        document.querySelector('#df-1e22449f-5b4e-4157-9782-999535c4f96b button');\n",
              "      quickchartButtonEl.style.display =\n",
              "        google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "    })();\n",
              "  </script>\n",
              "</div>\n",
              "    </div>\n",
              "  </div>\n"
            ]
          },
          "metadata": {},
          "execution_count": 64
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [],
      "metadata": {
        "id": "gZ0deTOmpfCS"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "markdown",
      "source": [
        "# **SVM**"
      ],
      "metadata": {
        "id": "xeaQmiJIpzbE"
      }
    },
    {
      "cell_type": "code",
      "source": [
        "with open('SVM_model.pkl', 'rb') as f:\n",
        "  svm = pickle.load(f)"
      ],
      "metadata": {
        "id": "S_d8S68jpyZu"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "pred_proba_svm = svm.predict_proba(final.iloc[:, 1:])\n",
        "\n",
        "\n",
        "active_proba_svm = []\n",
        "\n",
        "for row in pred_proba_svm:\n",
        "  active_proba_svm.append(row[1])\n",
        "  res_svm = pd.DataFrame(active_proba_svm)\n",
        "  res_svm.head()"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "xRaLB9w7pyaE",
        "outputId": "09dc4ca5-5e64-480e-caa3-0cbd4c36b00e"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stderr",
          "text": [
            "/usr/local/lib/python3.10/dist-packages/sklearn/utils/validation.py:767: FutureWarning: is_sparse is deprecated and will be removed in a future version. Check `isinstance(dtype, pd.SparseDtype)` instead.\n",
            "  if not hasattr(array, \"sparse\") and array.dtypes.apply(is_sparse).any():\n",
            "/usr/local/lib/python3.10/dist-packages/sklearn/utils/validation.py:605: FutureWarning: is_sparse is deprecated and will be removed in a future version. Check `isinstance(dtype, pd.SparseDtype)` instead.\n",
            "  if is_sparse(pd_dtype):\n",
            "/usr/local/lib/python3.10/dist-packages/sklearn/utils/validation.py:614: FutureWarning: is_sparse is deprecated and will be removed in a future version. Check `isinstance(dtype, pd.SparseDtype)` instead.\n",
            "  if is_sparse(pd_dtype) or not is_extension_array_dtype(pd_dtype):\n"
          ]
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "# Results into csv file\n",
        "\n",
        "result = pd.concat([final['Smiles'], res_rf, res_xgb, res_svm], axis=1)\n",
        "result.columns=['Smiles', 'Rf', 'XGB', 'SVM']\n",
        "result['Mean'] = result.loc[:, ['Rf', 'XGB', 'SVM']].mean(axis=1)"
      ],
      "metadata": {
        "id": "S5m4hL50u3AA"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "actives = result[result['Mean']>= 0.5]\n",
        "actives"
      ],
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 423
        },
        "id": "Dd9VolQdu29T",
        "outputId": "c851b5f8-e2c3-4b06-8f77-3ab751daeacd"
      },
      "execution_count": null,
      "outputs": [
        {
          "output_type": "execute_result",
          "data": {
            "text/plain": [
              "                                                  Smiles        Rf       XGB  \\\n",
              "8      c1(c[nH]c2c1cccc2)CC(C(=O)NCCOc1ccc(cc1)OC)NC(...  0.429699  0.910285   \n",
              "68     n1c(noc1CCC(=O)Nc1cc(C(=O)C)ccc1)c1cc(c(cc1)OC)OC  0.342695  0.944872   \n",
              "123             c1(cc(no1)c1cc(Cl)ccc1)C(=O)Nc1cc(F)ccc1  0.456465  0.961294   \n",
              "172        C(=O)(C(NC(=O)CNC(=O)C)c1ccccc1)Nc1ccc(cc1)OC  0.547004  0.997028   \n",
              "173    N1(C(=O)OCc2ccccc2)C(C(=O)NC(C(=O)Nc2ccc(cc2)O...  0.668118  0.995537   \n",
              "...                                                  ...       ...       ...   \n",
              "31602  C(=O)(c1cnc(C(=O)Nc2cc(C(=O)C)ccc2)cc1)Nc1cc(C...  0.369772  0.754484   \n",
              "31655  n1c(C(=O)Nc2ccc(C(=O)C)cc2)cccc1C(=O)Nc1ccc(C(...  0.330825  0.899996   \n",
              "31664              c1(nc2c(s1)cc(cc2)C)c1ccc(NC(=O)C)cc1  0.467202  0.741677   \n",
              "31674        c1(sc2c(c1Cl)ccc(c2)F)C(=O)Nc1cc2c(OCO2)cc1  0.357189  0.847033   \n",
              "31823                 c1(n2c(nn1)cccc2)NC(=O)c1cc(F)ccc1  0.410445  0.890748   \n",
              "\n",
              "            SVM      Mean  \n",
              "8      0.355700  0.565228  \n",
              "68     0.307068  0.531545  \n",
              "123    0.466721  0.628160  \n",
              "172    0.594120  0.712717  \n",
              "173    0.605571  0.756408  \n",
              "...         ...       ...  \n",
              "31602  0.415922  0.513393  \n",
              "31655  0.467415  0.566079  \n",
              "31664  0.589193  0.599357  \n",
              "31674  0.405148  0.536456  \n",
              "31823  0.265851  0.522348  \n",
              "\n",
              "[980 rows x 5 columns]"
            ],
            "text/html": [
              "\n",
              "  <div id=\"df-2a5e1f29-ae02-4f00-a136-5db05352b017\" 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>Rf</th>\n",
              "      <th>XGB</th>\n",
              "      <th>SVM</th>\n",
              "      <th>Mean</th>\n",
              "    </tr>\n",
              "  </thead>\n",
              "  <tbody>\n",
              "    <tr>\n",
              "      <th>8</th>\n",
              "      <td>c1(c[nH]c2c1cccc2)CC(C(=O)NCCOc1ccc(cc1)OC)NC(...</td>\n",
              "      <td>0.429699</td>\n",
              "      <td>0.910285</td>\n",
              "      <td>0.355700</td>\n",
              "      <td>0.565228</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>68</th>\n",
              "      <td>n1c(noc1CCC(=O)Nc1cc(C(=O)C)ccc1)c1cc(c(cc1)OC)OC</td>\n",
              "      <td>0.342695</td>\n",
              "      <td>0.944872</td>\n",
              "      <td>0.307068</td>\n",
              "      <td>0.531545</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>123</th>\n",
              "      <td>c1(cc(no1)c1cc(Cl)ccc1)C(=O)Nc1cc(F)ccc1</td>\n",
              "      <td>0.456465</td>\n",
              "      <td>0.961294</td>\n",
              "      <td>0.466721</td>\n",
              "      <td>0.628160</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>172</th>\n",
              "      <td>C(=O)(C(NC(=O)CNC(=O)C)c1ccccc1)Nc1ccc(cc1)OC</td>\n",
              "      <td>0.547004</td>\n",
              "      <td>0.997028</td>\n",
              "      <td>0.594120</td>\n",
              "      <td>0.712717</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>173</th>\n",
              "      <td>N1(C(=O)OCc2ccccc2)C(C(=O)NC(C(=O)Nc2ccc(cc2)O...</td>\n",
              "      <td>0.668118</td>\n",
              "      <td>0.995537</td>\n",
              "      <td>0.605571</td>\n",
              "      <td>0.756408</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>...</th>\n",
              "      <td>...</td>\n",
              "      <td>...</td>\n",
              "      <td>...</td>\n",
              "      <td>...</td>\n",
              "      <td>...</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>31602</th>\n",
              "      <td>C(=O)(c1cnc(C(=O)Nc2cc(C(=O)C)ccc2)cc1)Nc1cc(C...</td>\n",
              "      <td>0.369772</td>\n",
              "      <td>0.754484</td>\n",
              "      <td>0.415922</td>\n",
              "      <td>0.513393</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>31655</th>\n",
              "      <td>n1c(C(=O)Nc2ccc(C(=O)C)cc2)cccc1C(=O)Nc1ccc(C(...</td>\n",
              "      <td>0.330825</td>\n",
              "      <td>0.899996</td>\n",
              "      <td>0.467415</td>\n",
              "      <td>0.566079</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>31664</th>\n",
              "      <td>c1(nc2c(s1)cc(cc2)C)c1ccc(NC(=O)C)cc1</td>\n",
              "      <td>0.467202</td>\n",
              "      <td>0.741677</td>\n",
              "      <td>0.589193</td>\n",
              "      <td>0.599357</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>31674</th>\n",
              "      <td>c1(sc2c(c1Cl)ccc(c2)F)C(=O)Nc1cc2c(OCO2)cc1</td>\n",
              "      <td>0.357189</td>\n",
              "      <td>0.847033</td>\n",
              "      <td>0.405148</td>\n",
              "      <td>0.536456</td>\n",
              "    </tr>\n",
              "    <tr>\n",
              "      <th>31823</th>\n",
              "      <td>c1(n2c(nn1)cccc2)NC(=O)c1cc(F)ccc1</td>\n",
              "      <td>0.410445</td>\n",
              "      <td>0.890748</td>\n",
              "      <td>0.265851</td>\n",
              "      <td>0.522348</td>\n",
              "    </tr>\n",
              "  </tbody>\n",
              "</table>\n",
              "<p>980 rows × 5 columns</p>\n",
              "</div>\n",
              "    <div class=\"colab-df-buttons\">\n",
              "\n",
              "  <div class=\"colab-df-container\">\n",
              "    <button class=\"colab-df-convert\" onclick=\"convertToInteractive('df-2a5e1f29-ae02-4f00-a136-5db05352b017')\"\n",
              "            title=\"Convert this dataframe to an interactive table.\"\n",
              "            style=\"display:none;\">\n",
              "\n",
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              "  </svg>\n",
              "    </button>\n",
              "\n",
              "  <style>\n",
              "    .colab-df-container {\n",
              "      display:flex;\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",
              "    .colab-df-buttons div {\n",
              "      margin-bottom: 4px;\n",
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              "\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",
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              "\n",
              "    <script>\n",
              "      const buttonEl =\n",
              "        document.querySelector('#df-2a5e1f29-ae02-4f00-a136-5db05352b017 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-2a5e1f29-ae02-4f00-a136-5db05352b017');\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",
              "\n",
              "\n",
              "<div id=\"df-3661bab4-282e-4f4e-8701-08da847f3770\">\n",
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              "            title=\"Suggest charts.\"\n",
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              "\n",
              "<svg xmlns=\"http://www.w3.org/2000/svg\" height=\"24px\"viewBox=\"0 0 24 24\"\n",
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              "  </button>\n",
              "\n",
              "<style>\n",
              "  .colab-df-quickchart {\n",
              "      --bg-color: #E8F0FE;\n",
              "      --fill-color: #1967D2;\n",
              "      --hover-bg-color: #E2EBFA;\n",
              "      --hover-fill-color: #174EA6;\n",
              "      --disabled-fill-color: #AAA;\n",
              "      --disabled-bg-color: #DDD;\n",
              "  }\n",
              "\n",
              "  [theme=dark] .colab-df-quickchart {\n",
              "      --bg-color: #3B4455;\n",
              "      --fill-color: #D2E3FC;\n",
              "      --hover-bg-color: #434B5C;\n",
              "      --hover-fill-color: #FFFFFF;\n",
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              "      --disabled-fill-color: #666;\n",
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              "\n",
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              "    fill: var(--fill-color);\n",
              "    height: 32px;\n",
              "    padding: 0;\n",
              "    width: 32px;\n",
              "  }\n",
              "\n",
              "  .colab-df-quickchart:hover {\n",
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              "    fill: var(--button-hover-fill-color);\n",
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              "\n",
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              "  .colab-df-quickchart-complete:disabled:hover {\n",
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              "\n",
              "  .colab-df-spinner {\n",
              "    border: 2px solid var(--fill-color);\n",
              "    border-color: transparent;\n",
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              "    animation:\n",
              "      spin 1s steps(1) infinite;\n",
              "  }\n",
              "\n",
              "  @keyframes spin {\n",
              "    0% {\n",
              "      border-color: transparent;\n",
              "      border-bottom-color: var(--fill-color);\n",
              "      border-left-color: var(--fill-color);\n",
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              "    20% {\n",
              "      border-color: transparent;\n",
              "      border-left-color: var(--fill-color);\n",
              "      border-top-color: var(--fill-color);\n",
              "    }\n",
              "    30% {\n",
              "      border-color: transparent;\n",
              "      border-left-color: var(--fill-color);\n",
              "      border-top-color: var(--fill-color);\n",
              "      border-right-color: var(--fill-color);\n",
              "    }\n",
              "    40% {\n",
              "      border-color: transparent;\n",
              "      border-right-color: var(--fill-color);\n",
              "      border-top-color: var(--fill-color);\n",
              "    }\n",
              "    60% {\n",
              "      border-color: transparent;\n",
              "      border-right-color: var(--fill-color);\n",
              "    }\n",
              "    80% {\n",
              "      border-color: transparent;\n",
              "      border-right-color: var(--fill-color);\n",
              "      border-bottom-color: var(--fill-color);\n",
              "    }\n",
              "    90% {\n",
              "      border-color: transparent;\n",
              "      border-bottom-color: var(--fill-color);\n",
              "    }\n",
              "  }\n",
              "</style>\n",
              "\n",
              "  <script>\n",
              "    async function quickchart(key) {\n",
              "      const quickchartButtonEl =\n",
              "        document.querySelector('#' + key + ' button');\n",
              "      quickchartButtonEl.disabled = true;  // To prevent multiple clicks.\n",
              "      quickchartButtonEl.classList.add('colab-df-spinner');\n",
              "      try {\n",
              "        const charts = await google.colab.kernel.invokeFunction(\n",
              "            'suggestCharts', [key], {});\n",
              "      } catch (error) {\n",
              "        console.error('Error during call to suggestCharts:', error);\n",
              "      }\n",
              "      quickchartButtonEl.classList.remove('colab-df-spinner');\n",
              "      quickchartButtonEl.classList.add('colab-df-quickchart-complete');\n",
              "    }\n",
              "    (() => {\n",
              "      let quickchartButtonEl =\n",
              "        document.querySelector('#df-3661bab4-282e-4f4e-8701-08da847f3770 button');\n",
              "      quickchartButtonEl.style.display =\n",
              "        google.colab.kernel.accessAllowed ? 'block' : 'none';\n",
              "    })();\n",
              "  </script>\n",
              "</div>\n",
              "    </div>\n",
              "  </div>\n"
            ]
          },
          "metadata": {},
          "execution_count": 77
        }
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "actives.to_csv('actives_ML.csv', index=False)"
      ],
      "metadata": {
        "id": "aW4eKSdMu27K"
      },
      "execution_count": null,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [],
      "metadata": {
        "id": "_HatHY3ku24w"
      },
      "execution_count": null,
      "outputs": []
    }
  ]
}