OEProtonateDesignUnitOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API until Fall 2020 and may be improved based on user feedback. It is currently available in C++ and Python.

class OEProtonateDesignUnitOptions

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).