bapred.data.data.BAPredDataset

class bapred.data.data.BAPredDataset(protein_pdb, ligand_file, train=True, only_cluster_leads=True)

__init__(protein_pdb, ligand_file, train=True, only_cluster_leads=True)

Methods

__init__(protein_pdb, ligand_file[, train, ...])
comp_dummy_graph(num_nodes)
complex_to_graph(pmol, lmol)
download()	Overwite to realize your own logic of downloading data.
get_pocket_with_ligand_in_protein(...)
get_protein_info(prot_pdb)
has_cache()	Overwrite to realize your own logic of deciding whether there exists a cached dataset.
lig_dummy_graph(num_nodes)
load()	Overwite to realize your own logic of loading the saved dataset from files.
mol_to_graph(mol)
process()	Overwrite to realize your own logic of processing the input data.
prot_dummy_graph(num_nodes)
save()	Overwite to realize your own logic of saving the processed dataset into files.

Attributes

hash	Hash value for the dataset and the setting.
name	Name of the dataset.
raw_dir	Raw file directory contains the input data folder.
raw_path	Directory contains the input data files.
save_dir	Directory to save the processed dataset.
save_path	Path to save the processed dataset.
url	Get url to download the raw dataset.
verbose	Whether to print information.