datamol
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.
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---
name: datamol
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.
---
# Datamol Cheminformatics Skill
## Overview
Datamol is aHow to Use
Recommended: Install to project (local)
mkdir -p .claude/skills
curl -o .claude/skills/datamol.md \
https://raw.githubusercontent.com/K-Dense-AI/claude-scientific-skills/main/scientific-skills/datamol/SKILL.mdSkill is scoped to this project only. Add .claude/skills/ to your .gitignoreif you don't want to commit it.
Alternative: Clone full repo
git clone https://github.com/K-Dense-AI/claude-scientific-skillsThen reference at scientific-skills/datamol/SKILL.md
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