opencadd.structure.superposition.engines.theseus.TheseusAligner.calculate

TheseusAligner.calculate(structures, *args, **kwargs)

Compute superposition for given structures

Parameters

structures (list of opencadd.core.Structure)

Returns

Results with following keys

• superposed: Structure objects, aligned in place

• scores: Dictionary of relevant metrics. Usually includes rmsd.

• metadata: Contextual information provided by the method

Return type

dict