stateinterpreter.descriptors.compute_descriptors

class stateinterpreter.descriptors.compute_descriptors(traj, descriptors=['ca', 'dihedrals', 'hbonds_distances', 'hbonds_contacts'])

Bases:

Compute descriptors from trajectory: - Dihedral angles - CA distances - Hydrogen bonds distances - Hydrogen bonds contacts - Disulfide bonds dihedrals

Parameters

descriptors (bool or list) – compute list of descriptors. by default compute all the following descriptors: [‘ca’, ‘dihedrals’, ‘hbonds_distances’, ‘hbonds_contacts’].

Raises

KeyError – Trajectory needs to be set beforehand.

__init__(**kwargs)