chainer_chemistry.dataset.preprocessors.MolPreprocessor¶
-
class
chainer_chemistry.dataset.preprocessors.
MolPreprocessor
(add_Hs=False, kekulize=False)[source]¶ preprocessor class specified for rdkit mol instance
Parameters: -
__init__
(add_Hs=False, kekulize=False)[source]¶ Initialize self. See help(type(self)) for accurate signature.
Methods
__init__
([add_Hs, kekulize])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)-