chainer_chemistry.dataset.preprocessors.MolPreprocessor

class chainer_chemistry.dataset.preprocessors.MolPreprocessor(add_Hs=False, kekulize=False)

preprocessor class specified for rdkit mol instance

Parameters:

• add_Hs (bool) – If True, implicit Hs are added.
• kekulize (bool) – If True, Kekulizes the molecule.

__init__(add_Hs=False, kekulize=False)

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)