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reaction-enumeration

separate

Enumerates virtual chemical libraries via reaction SMARTS transformations using RDKit and reaction templates, with explicit handling of atom mapping, RDChiral template extraction, product validation, RECAP/BRICS fragmentation, R-group decomposition, matched molecular pair analysis (MMPA), and Free-Wilson analysis. Use when generating combinatorial libraries from building blocks, enumerating analog series, deriving structure-activity rules, or extracting transformations from reaction data.

When to use

• generating combinatorial libraries from building blocks
• enumerating analog series
• deriving structure-activity rules
• extracting transformations from reaction data
• forward enumeration
• template mining
• RECAP fragmentation
• R-group decomposition

When not to use

• retrosynthetic planning
• ML-driven design
• scaffold-based design

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