sulfonamides_score

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

Penalize mappings where a complete sulfonamide group is mutated in or out.

Returns math.exp(- beta) if a sulfonamide group is mutated in or out, otherwise 1.0. Testing has shown that growing a sulfonamide from scratch performs very badly.

Parameters:

beta – A positive float describing how much to penalise a growing sulfonamide. Smaller values indicate exponentially larger penalties.