openfe.setup.atom_mapping.lomap_scorers.atomic_number_score(mapping: LigandAtomMapping, beta: float = 0.1, difficulty: dict[int, dict[int, float]] | None = None) → float#

A score on the elemental changes happening in the mapping

For each transmuted atom, a mismatch score is summed, according to the difficulty scores (see difficult parameter). The final score is then given as:

\[score = exp(-beta * mismatch)\]
Parameters:

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

  • beta (float, default 0.1) – Scaling factor for this rule, default 0.1

  • difficulty (dict[int, dict[int, float] | None, default None) – A dict of dicts, mapping atomic number of one species, to another, to a mismatch in the identity of these elements. 1.0 indicates two elements are considered interchangeable, 0.0 indicates two elements are incompatible, a default of 0.5 is used. The scores in openfe.setup.lomap_mapper.DEFAULT_ANS_DIFFICULT are used by default

Returns:

score

Return type:

float

This Page