chainer_chemistry.dataset.preprocessors.type_check_num_atoms

chainer_chemistry.dataset.preprocessors.type_check_num_atoms(mol, num_max_atoms=-1)

Check number of atoms in mol does not exceed num_max_atoms

If number of atoms in mol exceeds the number num_max_atoms, it will raise MolFeatureExtractionError exception.

Parameters:

• mol (Mol) –
• num_max_atoms (int) – If negative value is set, not check number of atoms.