OEMolToCXSMILES

std::string OEMolToCXSMILES(const OEMolBase &mol)

Creates a CXSMILES from a molecule by evoking the low-level OECreateSmiString function with the OESMILESFlag_ISOMERIC and OESMILESFlag_EnhStereo options.

Prior to generating the CXSMILES the following properties are perceived if necessary:

• The rings of the molecule are perceived by calling the OEFindRingAtomsAndBonds function

• The aromaticity is assigned by calling the OEAssignAromaticFlags function using the OEChem_OEAroModelOpenEye aromaticity model.

• In case of a 3D molecule, the stereochemistry of the atoms and the bonds are set by calling the OE3DToAtomStereo and the OE3DToBondStereo functions, respectively.

See also

• OECXSMILESToMol function

• OESmilesToMol function

• Unique Representation section