openfe.setup.atom_mapping.lomap_scorers.sulfonamides_score(mapping: LigandAtomMapping, beta: float = 0.4) → float

Sulfonamide score — penalizes mappings that mutate a sulfonamide group in or out.

Testing has shown that growing a sulfonamide from scratch performs very badly. Returns math.exp(-beta) if a sulfonamide group appears in the unmapped remainder of either molecule, otherwise 1.0.

Parameters:

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

• beta (float, default 0.4) – Scaling factor controlling the size of the penalty. Smaller values give larger penalties.

Returns:

score – math.exp(-beta) if a sulfonamide is mutated in or out, else 1.0.

Return type:

float