Datamol is a Python library that makes molecular chemistry easy. It wraps the powerful RDKit toolkit with simple commands and smart default settings. You can read, write, and change molecules like those in drug discovery. It returns regular RDKit molecule objects so you can use them anywhere.
Scientists and developers use datamol to parse SMILES, standardize structures, compute descriptors and fingerprints, run clustering, and generate 3D conformers. It also supports parallel processing for big datasets. No need to remember complex RDKit code.
Datamol works with Python 3.8 or newer. Install it with uv pip install datamol and RDKit comes along automatically. For cloud storage, add s3fs or gcsfs. It is perfect for anyone who wants fast, clean molecular analysis without extra hassle.
Add Datamol skill to your workflow
Global
mkdir -p ~/.claude/skills/datamolProject
mkdir -p .claude/skills/datamolSource Repository
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