drugforge.ml.data_augmentation.SplitComplex

class drugforge.ml.data_augmentation.SplitComplex(dict_key: str = 'pos', lig_idx_key: str = 'lig', split_dist: float = 1000)

Bases: object

Split up the protein-ligand complex by moving the ligand away from the protein.

__init__(dict_key: str = 'pos', lig_idx_key: str = 'lig', split_dist: float = 1000)

Parameters:

• 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

• split_dist (float, default=1000) – How far to move the ligand in each (x, y, z) coordinate

Methods

__init__([dict_key, lig_idx_key, split_dist])