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