Source code for torchdrug.datasets.pcqm4m

import os

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

[docs]@R.register("datasets.PCQM4M") @utils.copy_args(data.MoleculeDataset.load_csv, ignore=("smiles_field", "target_fields")) class PCQM4M(data.MoleculeDataset): """ Quantum chemistry dataset originally curated under the PubChemQC of molecules. Statistics: - #Molecule: 3,803,453 - #Regression task: 1 Parameters: path (str): path to store the dataset verbose (int, optional): output verbose level **kwargs """ url = "" md5 = "5144ebaa7c67d24da1a2acbe41f57f6a" target_fields = ["homolumogap"] 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 =, self.path, md5=self.md5) zip_file = utils.extract(zip_file, "pcqm4m_kddcup2021/raw/data.csv.gz") file_name = utils.extract(zip_file) self.load_csv(file_name, smiles_field="smiles", target_fields=self.target_fields, lazy=True, verbose=verbose, **kwargs)