Python Atom.GetChiralTag Examples

Example #1

File: features.py Project: shunsunsun/GraphChem

def atom_to_string(atom: Chem.Atom) -> str:

    return '{}|{}|{}|{}|{}|{}|{}|{}|{}|{}|{}|{}|{}|{}'.format(
        atom.GetChiralTag(),
        atom.GetDegree(),
        atom.GetExplicitValence(),
        atom.GetFormalCharge(),
        atom.GetHybridization(),
        atom.GetIsAromatic(),
        atom.GetMass(),
        atom.GetNumExplicitHs(),
        atom.GetNumImplicitHs(),
        atom.GetNumRadicalElectrons(),
        atom.GetTotalDegree(),
        atom.GetTotalNumHs(),
        atom.GetTotalValence(),
        atom.IsInRing()
    )

Example #2

File: atomFeatures.py Project: Andy-Wilkinson/ChemMLToolkit

def chiral_tag(atom: Atom) -> ChiralType:
    """Chirality of the atom (ChiralType)
    """
    return atom.GetChiralTag()