std::string OEMolToSmiles(const OEMolBase &mol)
Prior to generating the canonical isomeric SMILES 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.