OEGetSmiStringOrderΒΆ

OESystem::OEIterBase<OEAtomBase>*
       OEGetSmiStringOrder(const OEMolBase &mol,
                           unsigned int flavor = OESMILESFlag::DEFAULT);

Returns an iterator over the heavy atoms of a molecule, in the order in which they appear in the canonical SMILES string. Several variants of SMILES format are supported by using different flavors from the OESMILESFlag namespace.

#!/usr/bin/env python
from openeye.oechem import *

mol = OEGraphMol()
OESmilesToMol(mol, "N1CCCC1")
for atom in OEGetSmiStringOrder(mol):
    print(str(atom))

See also