OEInChIToMol

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

Converts an InChI 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 InChI. If one wishes to add atoms and bonds to an existing molecule, one can use the lower-level OEParseInChI function, which preserves any existing atoms and bonds in the molecule.

See also

• OEMolToInChI function

• OEMolToSTDInChI function

• InChI section