dgllife.utils.bond_stereo_one_hot

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

One hot encoding for the stereo configuration of a bond.

Parameters

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

  • allowable_set (list of rdkit.Chem.rdchem.BondStereo) – Stereo configurations to consider. Default: rdkit.Chem.rdchem.BondStereo.STEREONONE, rdkit.Chem.rdchem.BondStereo.STEREOANY, rdkit.Chem.rdchem.BondStereo.STEREOZ, rdkit.Chem.rdchem.BondStereo.STEREOE, rdkit.Chem.rdchem.BondStereo.STEREOCIS, rdkit.Chem.rdchem.BondStereo.STEREOTRANS.

  • 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()