enumerate_structures

enumerate_structures(mol: Mol) → list[Mol]

Enumerate structural variants of a molecule.

Uses RDKit’s MolEnumerator to generate structural variants (e.g., for handling tautomers or stereoisomers in queries).

Parameters:

mol – RDKit Mol object to enumerate.

Returns:

List of enumerated Mol objects. Falls back to the original molecule if enumeration fails or produces no results.