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).