OEGetSmiStringOrder

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

OEGraphMol mol;
OESmilesToMol(mol, "N1CCCC1");
for (OEIter<const OEAtomBase> atom = OEGetSmiStringOrder(mol); atom; ++atom)
  cout << atom->GetIdx() << ' ' << OEGetAtomicSymbol(atom->GetAtomicNum()) << endl;