Version Compatibility

Reference examples tested with: RDKit 2024.03+

Before using code patterns, verify installed versions match. If versions differ:

• Python: pip show <package> then help(module.function) to check signatures

If code throws ImportError, AttributeError, or TypeError, introspect the installed package and adapt the example to match the actual API rather than retrying.

Reaction Enumeration

"Generate a combinatorial library from my building blocks" → Enumerate virtual compound libraries by applying reaction SMARTS transformations to sets of building-block molecules, producing and validating all product combinations for a defined synthetic route.

• Python: AllChem.ReactionFromSmarts(), rxn.RunReactants() (RDKit)

Generate virtual compound libraries using reaction SMARTS.

Reaction SMARTS Basics