bio-reaction-enumeration - Chemical Library Enumeration via Reaction SMARTS
Enumerates virtual compound libraries from building blocks using reaction SMARTS transformations
Tags
Updated: 2026-03-25Capabilities
Typical Inputs
Typical Outputs
What this skill does
- define reaction SMARTS
- validate reaction definitions
- run chemical reactions
- enumerate combinatorial libraries
- sanitize molecular structures
- filter by molecular weight
- check reactive groups
- apply R-group templates
- deduplicate products
- validate product valence
Inputs
- reaction SMARTS
- reactant SMILES lists
- building block molecules
- maximum molecular weight
- core scaffold SMILES
- R-group SMILES
Outputs
- product SMILES
- unique compound libraries
- intermediate molecules
- validation results
Requirements
- RDKit 2024.03+
- Python environment