dgllife.utils.atom_chiral_tag_one_hot

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

One hot encoding for the chiral tag of an atom.

Parameters

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

  • allowable_set (list of rdkit.Chem.rdchem.ChiralType) – Chiral tags to consider. Default: rdkit.Chem.rdchem.ChiralType.CHI_UNSPECIFIED, rdkit.Chem.rdchem.ChiralType.CHI_TETRAHEDRAL_CW, rdkit.Chem.rdchem.ChiralType.CHI_TETRAHEDRAL_CCW, rdkit.Chem.rdchem.ChiralType.CHI_OTHER.

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

Returns

List containing one bool only.

Return type

list

See also

one_hot_encoding(), atom_chirality_type_one_hot()