OEGetSmiStringOrderΒΆ

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;

See also