Source code for torchdrug.datasets.bace

import os

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


[docs]@R.register("datasets.BACE") @doc.copy_args(data.MoleculeDataset.load_csv, ignore=("smiles_field", "target_fields")) class BACE(data.MoleculeDataset): r""" Binary binding results for a set of inhibitors of human :math:`\beta`-secretase 1(BACE-1). Statistics: - #Molecule: 1,513 - #Classification task: 1 Parameters: path (str): path to store the dataset verbose (int, optional): output verbose level **kwargs """ url = "http://deepchem.io.s3-website-us-west-1.amazonaws.com/datasets/bace.csv" md5 = "ba7f8fa3fdf463a811fa7edea8c982c2" target_fields = ["Class"] def __init__(self, path, verbose=1, **kwargs): path = os.path.expanduser(path) if not os.path.exists(path): os.makedirs(path) self.path = path file_name = utils.download(self.url, path, md5=self.md5) self.load_csv(file_name, smiles_field="mol", target_fields=self.target_fields, verbose=verbose, **kwargs)