rdkit-chemoinformatics - RDKit Chemoinformatics for Molecular Analysis
RDKit chemoinformatics skill for molecular property calculation and compound library management
Tags
Updated: 2026-02-12Capabilities
Typical Inputs
Typical Outputs
What this skill does
- calculate molecular descriptors
- handle SMILES/InChI
- search substructures
- generate fingerprints
- predict ADMET properties
- filter compound libraries
Inputs
- molecular data
- SMILES strings
- InChI identifiers
- compound libraries
Outputs
- molecular descriptors
- fingerprint files
- ADMET predictions
- filtered libraries
Requirements
- RDKit library
- Open Babel
- ChEMBL database