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
OEHelmGenerationOptions(codeSet: str,
                        allowUnspecifiedStereo: bool = False,
                        allowPartialMonomerMatch: bool = False) -> OEHelmGenerationOptions

Default constructor.

OEHelmGenerationOptions(arg2: OEHelmGenerationOptions) -> OEHelmGenerationOptions

Copy constructor.

GetAllowUnmatchedFragments

GetAllowUnmatchedFragments() -> bool

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

GetAllowUnspecifiedStereo() -> bool

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

GetCodeSet

GetCodeSet() -> str

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

GetMinUnmatchedAtomsRatio

GetMinUnmatchedAtomsRatio() -> float

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

SetAllowUnmatchedFragments

SetAllowUnmatchedFragments(value: bool) -> bool

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

SetAllowUnspecifiedStereo

SetAllowUnspecifiedStereo(value: bool) -> bool

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

SetCodeSet

SetCodeSet(value: str) -> bool

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

SetMinUnmatchedAtomsRatio

SetMinUnmatchedAtomsRatio(value: float) -> bool

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