rdkit-chemoinformatics
// RDKit chemoinformatics skill for molecular property calculation and compound library management
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updated:March 4, 2026
SKILL.mdreadonly
SKILL.md Frontmatter
namerdkit-chemoinformatics
descriptionRDKit chemoinformatics skill for molecular property calculation and compound library management
allowed-toolsRead,Write,Glob,Grep,Edit,WebFetch,WebSearch,Bash
metadata[object Object]
RDKit Chemoinformatics Skill
Purpose
Provide RDKit chemoinformatics for molecular property calculation and compound library management.
Capabilities
- Molecular descriptor calculation
- SMILES/InChI handling
- Substructure searching
- Fingerprint generation
- ADMET property prediction
- Compound library filtering
Usage Guidelines
- Standardize molecular representations
- Calculate relevant descriptors for analysis
- Use fingerprints for similarity searching
- Filter libraries by drug-like properties
- Predict ADMET properties for prioritization
- Document descriptor and fingerprint types
Dependencies
- RDKit
- Open Babel
- ChEMBL
Process Integration
- Molecular Docking and Virtual Screening (molecular-docking)