Source code for torchdrug.datasets.lipophilicity

import os

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


[docs]@R.register("datasets.Lipophilicity") @doc.copy_args(data.MoleculeDataset.load_csv, ignore=("smiles_field", "target_fields")) class Lipophilicity(data.MoleculeDataset): """ Experimental results of octanol/water distribution coefficient (logD at pH 7.4). Statistics: - #Molecule: 4,200 - #Regression 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/Lipophilicity.csv" md5 = "85a0e1cb8b38b0dfc3f96ff47a57f0ab" target_fields = ["exp"] 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, self.path, md5=self.md5) self.load_csv(file_name, smiles_field="smiles", target_fields=self.target_fields, verbose=verbose, **kwargs)