Source code for torchdrug.datasets.zinc250k

import os

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


[docs]@R.register("datasets.ZINC250k") @doc.copy_args(data.MoleculeDataset.load_csv, ignore=("smiles_field", "target_fields")) class ZINC250k(data.MoleculeDataset): """ Subset of ZINC compound database for virtual screening. Statistics: - #Molecule: 498,910 - #Regression task: 2 Parameters: path (str): path to store the dataset verbose (int, optional): output verbose level **kwargs """ url = "https://raw.githubusercontent.com/aspuru-guzik-group/chemical_vae/master/models/zinc_properties/" \ "250k_rndm_zinc_drugs_clean_3.csv" md5 = "b59078b2b04c6e9431280e3dc42048d5" target_fields = ["logP", "qed"] 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="smiles", target_fields=self.target_fields, verbose=verbose, **kwargs)