schrodinger.application.jaguar.rmsd module

This module is a subclass of schrodinger.structutils.rmsd to provide ability to do searching over more permutations of possible renumbering.

class schrodinger.application.jaguar.rmsd.ConformerRmsdX(reference_structure, *args, **kwargs)

Bases: schrodinger.structutils.rmsd.ConformerRmsd

renumberBySymmetry()

Disables renumbering using symmetry, if we are brute forcing the solution.

renumberWorkingStructures(has_hydrogens)

Renumber the working structures to give them identical numbering. If search_permutations is set, a custom renumbering method is used.