dgllife.utils.bond_type_one_hot

dgllife.utils.bond_type_one_hot(bond, allowable_set=None, encode_unknown=False)[source]

One hot encoding for the type of a bond.

Parameters

  • bond (rdkit.Chem.rdchem.Bond) – RDKit bond instance.

  • allowable_set (list of Chem.rdchem.BondType) – Bond types to consider. Default: Chem.rdchem.BondType.SINGLE, Chem.rdchem.BondType.DOUBLE, Chem.rdchem.BondType.TRIPLE, Chem.rdchem.BondType.AROMATIC.

  • 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()