bio-reaction-enumeration - Chemical Library Enumeration via RDKit
Enumerates virtual compound libraries using reaction SMARTS transformations with product validation
Tags
Updated: 2026-03-25Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Define reaction SMARTS
- Validate reactions
- Run chemical reactions
- Generate products
- Sanitize molecules
- Deduplicate compounds
- Validate products
- Filter by molecular weight
- Filter reactive groups
- Apply templates
Inputs
- Reaction SMARTS
- Building block SMILES
- Core scaffold SMILES
- R-group SMILES
- Molecular weight threshold
- Reactive group patterns
Outputs
- Product SMILES
- Validated products
- Enumerated libraries
Requirements
- RDKit 2024.03+
- Python environment