openfe.setup.atom_mapping.lomap_scorers.heterocycles_score(mapping: LigandAtomMapping, beta: float = 0.4) → float

Heterocycle score — penalizes mappings that form a heterocycle from a hydrogen.

Returns math.exp(-beta) if a heterocycle is formed from a hydrogen. Testing has shown that growing a pyridine or other heterocycle is unlikely to work (better to grow phenyl than mutate).

Parameters:

• mapping (LigandAtomMapping) – Mapping between the two ligands in the edge.

• beta (float, default 0.4) – Scaling factor controlling the size of the penalty.

Returns:

score – math.exp(-beta) if a disallowed heterocycle is formed, else 1.0.

Return type:

float