mcsr_score

openfe.setup.atom_mapping.lomap_scorers.mcsr_score(mapping: LigandAtomMapping, beta: float = 0.1) → float

Score an atom mapping with the Maximum Command Substructure Rule.

This rule is defined as:

mcsr = exp( - beta * (n1 + n2 - 2 * n_common))

Where n1 and n2 are the number of atoms in each molecule, and n_common is the number of atoms common to both.

Giving a value in the range [0, 1.0], with 1.0 being complete agreement