Source code for torchdrug.datasets.freesolv

import os

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


[docs]@R.register("datasets.FreeSolv") @doc.copy_args(data.MoleculeDataset.load_csv, ignore=("smiles_field", "target_fields")) class FreeSolv(data.MoleculeDataset): """ Experimental and calculated hydration free energy of small molecules in water. Statistics: - #Molecule: 642 - #Regression task: 1 Parameters: path (str): path to store the dataset verbose (int, optional): output verbose level **kwargs """ url = "https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/molnet_publish/FreeSolv.zip" md5 = "8d681babd239b15e2f8b2d29f025577a" target_fields = ["expt"] 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 = utils.download(self.url, self.path, md5=self.md5) csv_file = utils.extract(zip_file, "SAMPL.csv") self.load_csv(csv_file, smiles_field="smiles", target_fields=self.target_fields, verbose=verbose, **kwargs)