mncar_score

openfe.setup.atom_mapping.lomap_scorers.mncar_score(mapping: LigandAtomMapping, ths: int = 4) → float

Score an atom mapping with the Minimum Number of Common Atoms Rule.

1.0 if the mapping has at least ths heavy atoms common to both endpoints, or either endpoint has too few atoms for this to be meaningful; 0.0 otherwise.

Parameters:

ths (int) – the minimum number of atoms to share