rdkit
Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.
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 bbgnsurftech-claude-skills-collection-rdkit
Repository
Skill path: community/individual-skills/claude-scientific-skills/scientific-skills/rdkit
Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.
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: BbgnsurfTech.
This is still a mirrored public skill entry. Review the repository before installing into production workflows.
What it helps with
- Install rdkit into Claude Code, Codex CLI, Gemini CLI, or OpenCode workflows
- Review https://github.com/BbgnsurfTech/claude-skills-collection before adding rdkit to shared team environments
- Use rdkit for development workflows
Works across
Favorites: 0.
Sub-skills: 0.
Aggregator: No.