Individual skill
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.
backend/cli/skills/chemistry/rdkit/SKILL.md
Source commit a08e0ad0ad3d6448123039ee4659163eb2e35d99
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- Matches the observed repository HEAD
- Yes
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- Yes
- Repository scan complete
- No
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- No
- Observed behavior
- Network or broad shell
- Last checked
- Nov 2, 2026
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Repository context
- Repository stars (not skill ratings)
- 4,352
- Repository last updated
- Nov 6, 2026
- License
- Apache-2.0
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- agent Repository topic
- ai Repository topic
- bun Repository topic
- cli Repository topic
- llm Repository topic
- ml Repository topic
- open-source Repository topic
- research Repository topic
- science Repository topic
- ai-agent Repository topic
- cheminformatics Declared skill tag
- molecules Declared skill tag
- smiles Declared skill tag
- fingerprints Declared skill tag
- drug-discovery Declared skill tag
- engineering Derived category
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Read excerpt
# RDKit Cheminformatics Toolkit
## Overview
RDKit is a comprehensive cheminformatics library providing Python APIs for molecular analysis and manipulation. This skill provides guidance for reading/writing molecular structures, calculating descriptors, fingerprinting, substructure searching, chemical reactions, 2D/3D coordinate generation, and molecular visualization. Use this skill for drug discovery, computational chemistry, and cheminformatics research tasks.
## Core Capabilities
### 1. Molecular I/O and Creation
**Reading Molecules:**
Read molecular structures from various formats:
