drugforge.ml.dataset

Functions

dataset_to_csv(dataset, filename)
dataset_to_dataframe(dataset)

Classes

DockedDataset(*args, **kwargs)	Class for loading docking results into a dataset to be used for graph learning.
GraphDataset(*args, **kwargs)	Class for loading SMILES as graphs.
GroupedDockedDataset(*args, **kwargs)	Version of DockedDataset where data is grouped by compound_id, so all poses for a given compound can be accessed at a time.
SplitDockedDataset(*args, **kwargs)	Same layout as DockedDataset, but each entry is a dict that has entries for "complex", "protein", and "ligand", which store the corresponding representations.