opencadd.structure.superposition.engines.mmligner.MMLignerAligner.calculate

MMLignerAligner.calculate(structures, selections, *args, **kwargs)

Compute superposition for given structures

Parameters

  • structures (list of opencadd.core.Structure)

  • selections (list of MDAnalysis.core.groups.AtomGroup) – The selection is done by user input and the api provides the selection in form of AtomGroups

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