openfe.setup.atom_mapping.lomap_scorers.transmuting_methyl_into_ring_score(mapping: LigandAtomMapping, beta: float = 0.1, penalty: float = 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) – Mapping between the two ligands in the edge.

  • beta (float, default 0.1) – Score scaling factor.

  • penalty (float, default 6.0) – Score scaling factor.

Returns:

score

Return type:

float

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