openfe.setup.atom_mapping.lomap_scorers.transmuting_methyl_into_ring_score(mapping: LigandAtomMapping, beta=0.1, penalty=6.0) → float

Penalises having a non-mapped ring atoms become a non-ring

This score would for example penalise R-CH3 to R-Ph where R is the same mapped atom and both CH3 and Ph are unmapped. Does not penalise R-H to R-Ph. If any atoms trigger the rule returns a score of:

exp(-1 * beta * penalty)

Parameters:

• mapping (LigandAtomMapping) –

• beta (float) –

• penalty (float) –

Returns:

score

Return type:

float