Source code for torchdrug.datasets.chembl_filtered

import os

from torchdrug import data, utils
from torchdrug.core import Registry as R

[docs]@R.register("datasets.ChEMBLFiltered") @utils.copy_args(data.MoleculeDataset.load_csv, ignore=("smiles_field", "target_fields")) class ChEMBLFiltered(data.MoleculeDataset): """ Statistics: - #Molecule: 430,710 - #Regression task: 1,310 Parameters: path (str): path to store the dataset verbose (int, optional): output verbose level **kwargs """ url = "" md5 = "2fff04fecd6e697f28ebb127e8a37561" def __init__(self, path, verbose=1, **kwargs): path = os.path.expanduser(path) if not os.path.exists(path): os.makedirs(path) self.path = path zip_file =, path, md5=self.md5) csv_file = utils.extract(zip_file) self.target_fields = ["target_{}".format(i) for i in range(1310)] self.load_csv(csv_file, smiles_field="smiles", target_fields=self.target_fields, verbose=verbose, **kwargs)