Create_image_from_Smiles.ipynb

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        "<a href=\"https://colab.research.google.com/github/Jahan08/RDKit-application/blob/main/Create_image_from_Smiles.ipynb\" target=\"_parent\"><img src=\"https://colab.research.google.com/assets/colab-badge.svg\" alt=\"Open In Colab\"/></a>"
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    {
      "cell_type": "code",
      "source": [
        "!pip install rdkit"
      ],
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      "execution_count": 1,
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          "text": [
            "Collecting rdkit\n",
            "  Downloading rdkit-2023.3.3-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (29.7 MB)\n",
            "\u001b[2K     \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m29.7/29.7 MB\u001b[0m \u001b[31m45.8 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n",
            "\u001b[?25hRequirement already satisfied: numpy in /usr/local/lib/python3.10/dist-packages (from rdkit) (1.23.5)\n",
            "Requirement already satisfied: Pillow in /usr/local/lib/python3.10/dist-packages (from rdkit) (9.4.0)\n",
            "Installing collected packages: rdkit\n",
            "Successfully installed rdkit-2023.3.3\n"
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      "execution_count": 2,
      "metadata": {
        "id": "CyAQFDGP_LfJ"
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      "source": [
        "import pandas as pd\n",
        "from rdkit import Chem\n",
        "from rdkit.Chem import Draw\n",
        "\n",
        "# Load the dataframe with SMILES strings\n",
        "df = pd.read_csv('/content/hERG_bioactivity_pIC50.csv')\n",
        "\n",
        "# Iterate over the dataframe\n",
        "for index, row in df.iterrows():\n",
        "    # Get the SMILES string from the dataframe\n",
        "    smiles = row['Smiles']\n",
        "\n",
        "    # Create an RDKit molecule object from the SMILES string\n",
        "    mol = Chem.MolFromSmiles(smiles)\n",
        "\n",
        "    # Generate a 2D depiction of the molecule\n",
        "    img = Draw.MolToImage(mol)\n",
        "\n",
        "    # Save the image as a PNG file\n",
        "    img.save(f\"molecule_{index}.png\")"
      ]
    }
  ]
}