OECreateSmiStringΒΆ

void OECreateSmiString(std::string &str, const OEMolBase &mol,
                       unsigned int flavor=OESMILESFlag::DEFAULT,
                       std::pair<const OEAtomBase *,
                       const OEAtomBase *> *atmord=(std::pair<const OEAtomBase *,
                       const OEAtomBase *> *) 0)

Creates a SMILES string representing a given molecule. Several variants of SMILES format are supported by using different flavors from the OESMILESFlag namespace.