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()
)
def _copy_atom(atom: Chem.Atom) -> Chem.Atom:
new_atom = Chem.Atom(atom.GetSymbol())
new_atom.SetFormalCharge(atom.GetFormalCharge())
new_atom.SetNumRadicalElectrons(atom.GetNumRadicalElectrons())
return new_atom
def radical(atom: Atom) -> int:
"""Number of radical electrons (int).
"""
return atom.GetNumRadicalElectrons()