chainer_chemistry.dataset.preprocessors.RSGCNPreprocessor

class chainer_chemistry.dataset.preprocessors.RSGCNPreprocessor(max_atoms=-1, out_size=-1, add_Hs=False, kekulize=False)

RSGCN Preprocessor

Parameters:

• max_atoms (int) – Max number of atoms for each molecule, if the number of atoms is more than this value, this data is simply ignored. Setting negative value indicates no limit for max atoms.
• out_size (int) – It specifies the size of array returned by get_input_features. If the number of atoms in the molecule is less than this value, the returned arrays is padded to have fixed size. Setting negative value indicates do not pad returned array.
• add_Hs (bool) – If True, implicit Hs are added.
• kekulize (bool) – If True, Kekulizes the molecule.

__init__(max_atoms=-1, out_size=-1, add_Hs=False, kekulize=False)

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__([max_atoms, out_size, add_Hs, kekulize])	Initialize self.
get_input_features(mol)	get input features
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)