- openfe.setup.atom_mapping.lomap_scorers.default_lomap_score(mapping: LigandAtomMapping, charge_changes_score=0.0) 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.
charge_changes_score (float) – The electrostatic score to be assigned for mappings of ligands that differ in net charge. Default: 0.0 (e.g. not allowing net charge changes)
- Returns:
score – A rating of how good this mapping is, from 0.0 (terrible) to 1.0 (great).
- Return type: