OEHelmGenerationResult

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEHelmGenerationResult

This class is used to return additional information when using the OEMolToHelm function.

Constructors

OEHelmGenerationResult()
OEHelmGenerationResult(const OEHelmGenerationResult &)

Default and copy constructor.

GetCodeSet

std::string GetCodeSet() const

Returns the name of the code-set that is used to successfully generate the HELM string.

GetReturnCode

unsigned GetReturnCode() const

Returns a code from the OEHelmGenerationReturnCode namespace.

GetUnmappedFragments

Returns the SMILES representation of unmapped fragments in the molecule.

std::vector<std::string> GetUnmappedFragments() const

GetWarning

std::string GetWarning() const

If the HELM generation fails, i.e. the return code is not OEHelmGenerationReturnCode.Success, this message provides details about the reason for the failure.