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 idenitical SMILES
OEChem function calling OECreateSmiString with flags from the OESMILESFlag namespace
OECreateAbsSmiString AtomMap | RGroup
OECreateCanSmiString DEFAULT identical to Canonical | AtomMaps | RGroup
OECreateIsoSmiString ISOMERIC identical to Isotopes | AtomStereo | BondStereo | Canonical | AtomMaps | RGroup
OEMolToSmiles ISOMERIC identical to Isotopes | AtomStereo | BondStereo | Canonical | AtomMaps | RGroup

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