OECreateSmiStringΒΆ

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

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

Note

OEGetSmiStringOrder function can be used to returns an iterator over atom in order in which that are encoded into SMILES string.