datamol
Description
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 para
How to Use
- Visit the GitHub repository to get the SKILL.md file
- Copy the file to your project root or .cursor/rules directory
- Restart your AI assistant or editor to apply the new skill
Tags
About datamol
datamol is an AI skill in the ml-data category, designed to help developers and users work more effectively with AI tools. 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 para
This skill has earned 2,800 stars on GitHub, reflecting strong community adoption and trust. It is compatible with claude.
Key Capabilities
Why Use datamol
Adding datamol to your AI workflow can significantly enhance your productivity in ml-data tasks. With pre-defined prompt templates and best practices, this skill helps AI assistants better understand your requirements and deliver more accurate responses.
Whether you use claude, you can easily integrate this skill into your existing development environment.
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