bio-reaction-enumeration - Enumerate Chemical Reaction Libraries
Enumerates chemical libraries using RDKit reaction SMARTS transformations
Tags
Updated: 2026-03-25Capabilities
Typical Inputs
Typical Outputs
What this skill does
- enumerate reaction products
- generate virtual compounds
- validate products
- sanitize molecules
- deduplicate compounds
- filter products
- apply reaction templates
Inputs
- reaction SMARTS
- building block SMILES
- reactant SMILES
- core scaffold
- R-group SMILES
Outputs
- product SMILES
- virtual compound libraries
- enumerated products
- reaction products
Requirements
- RDKit 2024.03+
- Python environment