OEProtonateDesignUnitOptions¶

Attention

This API is currently available in C++ and Python.

class OEProtonateDesignUnitOptions : public OESystem::OEOptions

This class stores the optional parameter sets used in design unit protonation for use in the OEProtonateDesignUnit function.

Constructors¶

OEProtonateDesignUnitOptions()=default
OEProtonateDesignUnitOptions(OEBio::OEPlaceHydrogensOptions placeHOpts)
OEProtonateDesignUnitOptions(const OEProtonateDesignUnitOptions &rhs)=default

Default and copy constructors.

operator=¶

OEProtonateDesignUnitOptions &
  operator=(const OEProtonateDesignUnitOptions &rhs)=default

Assignment operator.

GetGenerateTautomers¶

bool GetGenerateTautomers() const

Returns the boolean whether or not to generate tautomers for the ligand and cofactors.

GetHetGroupNbrDist¶

double GetHetGroupNbrDist() const

Returns the distance cutoff for two groups to be considered within the same cluster.

GetOptimizeExpProtons¶

bool GetOptimizeExpProtons() const

Returns the boolean whether or not to optimize the position of experimental protons.

GetPlaceHydrogensOptions¶

OEBio::OEPlaceHydrogensOptions& GetPlaceHydrogensOptions()
const OEBio::OEPlaceHydrogensOptions& GetPlaceHydrogensOptions() const

Returns a reference to the stored place hydrogen options (OEPlaceHydrogensOptions) class.

SetGenerateTautomers¶

void SetGenerateTautomers(const bool generateTautomers)

Sets the boolean of whether or not to generate tautomers.

SetHetGroupNbrDist¶

void SetHetGroupNbrDist(const double hetGroupNbrDist)

Sets the distance cutoff for two groups to be considered within the same cluster.

SetOptimizeExpProtons¶

void SetOptimizeExpProtons(const bool optimizeExpProtons)

Sets the boolean whether or not to optimize the position of experimental protons.

SetPlaceHydrogensOptions¶

void SetPlaceHydrogensOptions(const OEBio::OEPlaceHydrogensOptions placeHOpts)

Sets the place hydrogens options class (OEPlaceHydrogensOptions).