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

Default and copy constructors.

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

bool SetGenerateTautomers(const bool generateTautomers)

Sets the boolean of whether or not to generate tautomers.

SetHetGroupNbrDist

bool SetHetGroupNbrDist(const double hetGroupNbrDist)

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

SetOptimizeExpProtons

bool SetOptimizeExpProtons(const bool optimizeExpProtons)

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

SetPlaceHydrogensOptions

void SetPlaceHydrogensOptions(const OEBio::OEPlaceHydrogensOptions& value)

Sets the place hydrogens options class (OEPlaceHydrogensOptions).

See also