chainer_chemistry.dataset.preprocessors.ECFPPreprocessor¶
-
class
chainer_chemistry.dataset.preprocessors.
ECFPPreprocessor
(radius=2)[source]¶ -
Methods
__init__
([radius])Initialize self. get_input_features
(mol)get molecule’s feature representation, descriptor. get_label
(mol[, label_names])Extracts label information from a molecule. prepare_smiles_and_mol
(mol)Prepare smiles and mol used in following preprocessing. process
(filepath)