openfe.setup.atom_mapping.lomap_scorers.default_lomap_score(mapping: LigandAtomMapping) → float

The default score function from Lomap2

This score is a combination of many rules combined and considers factors such as the number of heavy atoms in common, if ring sizes are changed or rings are broken, or if other alchemically unwise transformations are attempted.

Parameters:

mapping (LigandAtomMapping) – The atom mapping to score.

Returns:

score – A rating of how good this mapping is, from 0.0 (terrible) to 1.0 (great).

Return type:

float