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.

The following function calls generate identical SMILES
OEChem TK function calling OECreateSmiString with flags from the OESMILESFlag namespace
OECreateAbsSmiString AtomMaps | RGroups
OECreateCanSmiString DEFAULT identical to Canonical | AtomMaps | RGroups
OECreateIsoSmiString ISOMERIC identical to Isotopes | AtomStereo | BondStereo | Canonical | AtomMaps | RGroups
OEMolToSmiles ISOMERIC identical to Isotopes | AtomStereo | BondStereo | Canonical | AtomMaps | RGroups

[1] OEMolToSmiles is a high-level function that perceives necessary properties before generating canonical isomeric SMILES