--- a +++ b/torchdrug/datasets/bace.py @@ -0,0 +1,36 @@ +import os + +from torchdrug import data, utils +from torchdrug.core import Registry as R + + +@R.register("datasets.BACE") +@utils.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) \ No newline at end of file