pyrosetta_help.per_atom package

Module contents

class pyrosetta_help.per_atom.AtomicInteractions(pose: Pose, target_idx: int, threshold: int = 3, scorefxn: ScoreFunction | None = None, weighted: bool = True, halved: bool = False)

Bases: object

Gets the per atom energies for the per_atom.

>>> ai = AtomicInteractions(pose, 1)  # noqa  - pose residue index 1
>>> print(ai.describe_best())
>>> ai.per_atom[(' N  ', 2, ' N  ')]

Unfortunately, bonding is not taken into account therefore the total is more favourable as these are ignored.

>>> ai.total, ai.expected_total

__init__(pose: Pose, target_idx: int, threshold: int = 3, scorefxn: ScoreFunction | None = None, weighted: bool = True, halved: bool = False)

property best_interactions

describe_atom(residue, atomname)

describe_best()

describe_interaction(target_atomname, other_resi, other_atomname)

property expected_total

get_cc_selector()

get_target_selector()

score_types = ['fa_atr', 'fa_rep', 'fa_sol', 'fa_elec']

term_relevance_cutoff = 0.5

property total

class pyrosetta_help.per_atom.NeighbourInteractions(*args, **kwargs)

Bases: AtomicInteractions

__init__(*args, **kwargs)