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

Minimum number of common atoms rule (MNCAR) score.

The two molecules must share at least ths heavy atoms to be regarded as similar. Returns 1.0 if this condition is met, or if either molecule is small (fewer than ths + 3 heavy atoms), otherwise returns 0.0.

Parameters:

  • mapping (LigandAtomMapping) – Mapping between the two ligands in the edge.

  • ths (int, default 4) – Minimum number of common heavy atoms required, default 4.

Returns:

score – 1.0 if the constraint is satisfied, 0.0 otherwise.

Return type:

float

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