openfe.setup.atom_mapping.lomap_scorers.ecr_score(mapping: LigandAtomMapping, charge_changes_score: float) → float

Equal charge rule (ECR) score.

Returns 1.0 if both molecules have the same formal charge, otherwise returns charge_changes_score.

Parameters:

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

• charge_changes_score (float) – Score assigned when the two molecules differ in net formal charge.

Returns:

score – Value in the range [0, 1.0].

Return type:

float