bindingrmsd.data.data.PoseSelectionDataset

class bindingrmsd.data.data.PoseSelectionDataset(protein_pdb, ligand_file, only_cluster_leads=True)

__init__(protein_pdb, ligand_file, only_cluster_leads=True)

Methods

__init__(protein_pdb, ligand_file[, ...])
download()	Overwite to realize your own logic of downloading data.
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.
process()	Overwrite to realize your own logic of processing the input data.
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.