datamol
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.
Packaged view
This page reorganizes the original catalog entry around fit, installability, and workflow context first. The original raw source lives below.
Install command
npx @skill-hub/cli install microck-ordinary-claude-skills-datamol
Repository
Skill path: skills_categorized/scientific-computing/datamol
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.
Open repositoryBest for
Primary workflow: Research & Ops.
Technical facets: Full Stack.
Target audience: Development teams looking for install-ready agent workflows..
License: Unknown.
Original source
Catalog source: SkillHub Club.
Repository owner: Microck.
This is still a mirrored public skill entry. Review the repository before installing into production workflows.
What it helps with
- Install datamol into Claude Code, Codex CLI, Gemini CLI, or OpenCode workflows
- Review https://github.com/Microck/ordinary-claude-skills before adding datamol to shared team environments
- Use datamol for development workflows
Works across
Favorites: 0.
Sub-skills: 0.
Aggregator: No.