llm-agents

rdkit

2.8k starsUpdated 2026-01-03
Compatible with:claude

Description

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,

How to Use

  1. Visit the GitHub repository to get the SKILL.md file
  2. Copy the file to your project root or .cursor/rules directory
  3. Restart your AI assistant or editor to apply the new skill

Tags

#rdkit#claude