chainer_chemistry.datasets.molnet.get_molnet_dataframe

chainer_chemistry.datasets.molnet.get_molnet_dataframe(dataset_name, pdbbind_subset=None)[source]

Downloads, caches and get the dataframe of MoleculeNet dataset.

Parameters:
  • dataset_name (str) – MoleculeNet dataset name. If you want to know the detail of MoleculeNet, please refer to official site If you would like to know what dataset_name is available for chainer_chemistry, please refer to molnet_config.py.
  • pdbbind_subset (str) – PDBbind dataset subset name. If you want to know the detail of subset, please refer to official site <http://www.pdbbind.org.cn/download/pdbbind_2017_intro.pdf>
Returns (pandas.DataFrame or tuple):
DataFrame of dataset without any preprocessing. When the files of dataset are seprated, this function returns multiple DataFrame.