skills/claude-scientific-skills
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Timothy Kassis
2025-12-31 13:57:51 -08:00
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scientific-skills/datamol/SKILL.md
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---
name: 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 parameters, use rdkit directly."
metadata:
skill-author: K-Dense Inc.
---
# Datamol Cheminformatics Skill