OECreateAbsSmiStringΒΆ

void OECreateAbsSmiString(std::string &str, const OEMolBase &mol,
                          std::pair<const OEAtomBase *,
                          const OEAtomBase *> *atmord=(std::pair<const OEAtomBase *,
                          const OEAtomBase *> *) 0)

Creates a SMILES string representing a given molecule, without isotopic labeling or stereochemistry, and in arbitrary output order (i.e. not necessarily canonical). This function is just a special case of the OECreateSmiString function.

Note

This function does not correspond to any of the forms (flavors) of SMILES string produced by Daylight.