bio-reaction-enumeration - Enumerate chemical libraries using RDKit reactions
Generates virtual compound libraries from building blocks using reaction SMARTS transformations with product validation.
Tags
Updated: 2026-03-25Capabilities
Typical Inputs
Typical Outputs
What this skill does
- define reaction SMARTS
- validate reaction definition
- run chemical reactions
- enumerate product combinations
- sanitize molecules
- validate products
- filter products
- apply R-group templates
Inputs
- reaction SMARTS string
- building block SMILES
- reactant lists
- core scaffold SMILES
- R-group SMILES
Outputs
- product SMILES
- unique compound library
- validated products
- filtered products
- decorated molecules
Requirements
- Python 3.x
- RDKit 2024.03+