from chainer_chemistry.dataset.preprocessors.ggnn_preprocessor \
import GGNNPreprocessor
[docs]class RelGCNPreprocessor(GGNNPreprocessor):
"""RelGCN Preprocessor
Args:
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.
"""
[docs] def __init__(self, max_atoms=-1, out_size=-1, add_Hs=False,
kekulize=False):
super(RelGCNPreprocessor, self).__init__(
max_atoms=max_atoms, out_size=out_size, add_Hs=add_Hs,
kekulize=kekulize)
def get_input_features(self, mol):
"""get input features
Args:
mol (Mol):
Returns:
"""
return super(RelGCNPreprocessor, self).get_input_features(mol)