opencadd.structure.superposition.api.align

opencadd.structure.superposition.api.align(structures, user_select=False, method=<class 'opencadd.structure.superposition.engines.theseus.TheseusAligner'>, **kwargs)[source]

Main entry point for our project

Parameters

structures (list of opencadd.core.Structure objects) – First one will be the target to which the rest of the structures are aligned.
user_select (list of MDAnalysis selection strings) – Provided by user in the CLI (default: False).
method (BaseAligner-like) – Usually a subclass of BaseAligner. This will be passed **kwargs. This class MUST define .calculate().

Returns

superposed models rmsd metadata

Return type

dict