Source code for torchdrug.datasets.malaria

import os

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


[docs]@R.register("datasets.Malaria") @doc.copy_args(data.MoleculeDataset.load_csv, ignore=("smiles_field", "target_fields")) class Malaria(data.MoleculeDataset): """ Half-maximal effective concentration (EC50) against a parasite that causes malaria. Statistics: - #Molecule: 10,000 - #Regression task: 1 Parameters: path (str): path to store the dataset verbose (int, optional): output verbose level **kwargs """ url = "https://raw.githubusercontent.com/HIPS/neural-fingerprint/master/data/2015-06-03-malaria/" \ "malaria-processed.csv" md5 = "ef40ddfd164be0e5ed1bd3dd0cce9b88" target_fields = ["activity"] 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)