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    datamol

    Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery: SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.

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    SKILL.mdGitHub

    Using

    Using Skills in Claude.ai

    1. Navigate to Settings > Capabilities.
    2. Ensure that Code execution and file creation is enabled.
    3. Scroll to the Skills section.
    4. In the Skills section, click "Upload skill"
    5. Upload your ZIP file
    6. Your skill will appear in your Skills list and can be toggled on or off

    Using Skills with Claude Code

    Using Skills with API

    Using Skills in the SDK

    Detail

    Documentation for this skill is coming soon

    Category

    Science & Computing

    Author

    K-Dense-AI

    Added at

    October 27, 2025

      PythonRDKitDrug DiscoverySMILES