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