- openfe.setup.atom_mapping.lomap_scorers.hybridization_score(mapping: LigandAtomMapping, beta: float = 0.15) float#
Hybridization score — penalizes atom hybridization mismatches in the mapping.
For each mapped heavy atom pair with differing hybridization states, a mismatch is counted. N sp3/sp2 interchanges are permitted. The final score is:
\[score = exp(-beta * nmismatch)\]- Parameters:
mapping (LigandAtomMapping) – Mapping between the two ligands in the edge.
beta (float, default 0.15) – Scaling factor.
- Returns:
score – Value in the range [0, 1.0], with 1.0 indicating no hybridization mismatches.
- Return type: