OECanonicalOrderAtomsΒΆ

void OECanonicalOrderAtoms(OEMolBase &mol)

Reorders the atoms of the molecule into canonical order. This function uses the OEMolBase::OrderAtoms method to change the order in which the iterator returned by OEMolBase::GetAtoms traverses the atoms of a molecule. This function does not affect the atom indices.

See also