openfe.setup.atom_mapping.lomap_scorers.atomic_number_score(mapping: LigandAtomMapping, beta=0.1, difficulty=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) –

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

  • difficulty (dict, optional) – 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