dgllife.utils.atomic_number_one_hot

dgllife.utils.atomic_number_one_hot(atom, allowable_set=None, encode_unknown=False)[source]

One hot encoding for the atomic number of an atom.

Parameters

  • atom (rdkit.Chem.rdchem.Atom) – RDKit atom instance.

  • allowable_set (list of int) – Atomic numbers to consider. Default: 1 - 100.

  • encode_unknown (bool) – If True, map inputs not in the allowable set to the additional last element. (Default: False)

Returns

List of boolean values where at most one value is True.

Return type

list

See also

one_hot_encoding(), atomic_number(), atom_type_one_hot()