Datamol Cheminformatics Skill

Name: Datamol Cheminformatics Skill
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Author: K-Dense-AI

skill from K-Dense-AI/claude-scientific-skills

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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."

Datamol Cheminformatics Skill

Overview

Datamol is a Python library that provides a lightweight, Pythonic abstraction layer over RDKit for molecular cheminformatics. Simplify complex molecular operations with sensible defaults, efficient parallelization, and modern I/O capabilities. All molecular objects are native

rdkit.Chem.Mol

instances, ensuring full compatibility with the RDKit ecosystem.

Key capabilities:

Molecular format conversion (SMILES, SELFIES, InChI)
Structure standardization and sanitization
Molecular descriptors and fingerprints
3D conformer generation and analysis
Clustering and diversity

Datamol Cheminformatics Skill

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