chainer_chemistry.dataset.preprocessors.construct_atomic_number_array

chainer_chemistry.dataset.preprocessors.construct_atomic_number_array(mol, out_size=-1)[source]

Returns atomic numbers of atoms consisting a molecule.

Parameters:
  • mol (rdkit.Chem.Mol) – Input molecule.
  • out_size (int) – The size of returned array. If this option is negative, it does not take any effect. Otherwise, it must be larger than the number of atoms in the input molecules. In that case, the tail of the array is padded with zeros.
Returns:

an array consisting of atomic numbers

of atoms in the molecule.

Return type:

numpy.ndarray