OECreateSmiString

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 return an iterator over atoms, in the order in which they appear in the 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