schrodinger.application.jaguar.permutation_symmetry module

schrodinger.application.jaguar.permutation_symmetry.symmetry_group(group_name)

Symmetry group database.

Group classes were obtained from https://www.gap-system.org/

schrodinger.application.jaguar.permutation_symmetry.load_class_array(fname: str) → List[numpy.ndarray]

Load a group class array stored as a compressed .npz file. The .npz format saves as a dict of arrays. Each arrray in the class was saved with its index as its key, so extract them into the expected list. Note the arrays are different sized, so list is preferred over ragged numpy array.

Parameters

fname – Filename of class array file to be read.

Returns

List of class arrays.