OESmilesToMol

bool OESmilesToMol(OEMolBase &mol, const std::string &str)

Converts a SMILES string into a molecule. After constructing the molecule the following properties are perceived:

• Rings are perceived by calling the OEFindRingAtomsAndBonds function.

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

• The chirality is perceived by calling the OEPerceiveChiral function.

The molecule object is cleared before parsing so the resulting molecule object only contains atoms and bonds from the SMILES. If one wishes to add atoms and bonds to an existing molecule, one can use the lower-level OEParseSmiles function, which preserves any existing atoms and bonds in the molecule.

See also

• OEMolToSmiles function

• OEMolToCXSMILES function

• Unique Representation section