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

Checks if a sulfonamide appears and disallow this.

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.


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