drugforge.ml.data_augmentation.PositionShuffle

class drugforge.ml.data_augmentation.PositionShuffle(which: str = 'both', rand_seed: int | None = None, dict_key: str = 'pos', lig_idx_key: str = 'lig')

Bases: object

Shuffle all atom coordinates.

__init__(which: str = 'both', rand_seed: int | None = None, dict_key: str = 'pos', lig_idx_key: str = 'lig')

Parameters:

• which (str, default=both) – Whether to shuffle ligand coordinates (“lig”), protein coordinates (“prot”), or both (“both”, default)

• rand_seed (int, optional) – Random seed for noise generation

• dict_key (str, default=”pos”) – If the inputs are a dict, this will be the key used to access the coords in the dict

• lig_idx_key (str, default=”lig”) – If the inputs are a dict, this will be the key used to access the lig_idx in the dict

Methods

__init__([which, rand_seed, dict_key, ...])