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