- openfe.setup.atom_mapping.lomap_scorers.transmuting_ring_sizes_score(mapping: LigandAtomMapping) float#
Ring size score — penalizes mappings that alter a ring size.
Checks first-degree neighbors of mapped atoms; if a non-mapped neighbor is in a ring in both molecules but the ring sizes differ, a value of 0.1 is returned, otherwise 1.0 is returned.
- Parameters:
mapping (LigandAtomMapping) – Mapping between the two ligands in the edge.
- Returns:
score – 0.1 if any ring size change is detected, else 1.0.
- Return type: