skills/claude-scientific-skills
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Timothy Kassis
2026-01-05 14:29:10 -08:00
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commit 5ef0ccddc2
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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."
description: Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including 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.
license: Apache-2.0 license
metadata:
skill-author: K-Dense Inc.