OEHelmGenerationOptions

Attention

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

class OEHelmGenerationOptions

Encapsulates the properties that control HELM generation from a molecule.

Constructors

OEHelmGenerationOptions()
OEHelmGenerationOptions(const std::string& codeSet,
                        bool allowUnspecifiedStereo = false,
                        bool allowPartialMonomerMatch = false)

Default constructor.

OEHelmGenerationOptions(const OEHelmGenerationOptions &)

Copy constructor.

GetAllowUnmatchedFragments

bool GetAllowUnmatchedFragments() const

Returns whether unmatched fragments are allowed when generating the HELM when using OEMolToHelm function. Unmatched fragments will be encoded as embedded SMILES in the generated HELM string.

GetAllowUnspecifiedStereo

bool GetAllowUnspecifiedStereo() const

Returns whether unspecified atom or bond stereochemistry are allowed when generating the HELM when using OEMolToHelm function.

GetCodeSet

std::string GetCodeSet() const

Returns the code-set to be used for generating the HELM string.

GetMinUnmatchedAtomsRatio

double GetMinUnmatchedAtomsRatio() const

Returns the minimum atom to fragment ratio that are allowed when generating the HELM when using OEMolToHelm function.

SetAllowUnmatchedFragments

bool SetAllowUnmatchedFragments(bool allow)

Sets whether unmatched fragments are allowed when generating the HELM when using OEMolToHelm function.

SetAllowUnspecifiedStereo

bool SetAllowUnspecifiedStereo(bool allow)

Sets whether unspecified atom or bond stereochemistry are allowed when generating the HELM when using OEMolToHelm function.

SetCodeSet

void SetCodeSet(const std::string& codeSet)

Sets the code-set to be used for generating the HELM string. If not set the primary code-set will be used.

SetMinUnmatchedAtomsRatio

bool SetMinUnmatchedAtomsRatio(double minRatio)

Sets the minimum atom to fragment ratio that are allowed when generating the HELM when using OEMolToHelm function.