bio-reaction-enumeration - Chemical Reaction Enumeration with RDKit
Enumerates chemical libraries through reaction SMARTS transformations using RDKit
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
- Generate product SMILES
- Sanitize molecules
- Deduplicate products
- Filter reactive compounds
- Apply R-group templates
- Validate products
- Enumerate multi-step synthesis
Inputs
- Reaction SMARTS strings
- Building block molecules
- Reactant SMILES lists
- Molecular weight limits
- Reactive group patterns
- Core scaffold structures
- R-group SMILES
Outputs
- Product SMILES strings
- Virtual compound libraries
- Validated product lists
- Intermediate molecules
Requirements
- RDKit 2024.03+
- Python environment