OESidechainBuilderOptions¶
Attention
This is a preliminary API until Spring 2021 and may be improved based on user feedback. It is currently available in C++ and Python.
class OESidechainBuilderOptions
This class stores the optional parameter sets for building sidechains in the OEBuildSidechains, OEMutateResidue, OEMutateResidues, OEBuildLoops, OEBuildSingleLoop functions.
Constructors¶
OESidechainBuilderOptions()=default
OESidechainBuilderOptions(const OESidechainBuilderOptions &)=default
Default and copy constructor that constructs a OESidechainBuilderOptions object.
operator=¶
OESidechainBuilderOptions &operator=(const OESidechainBuilderOptions &)=default
Assignment operator.
GetDeleteClashingSolvent¶
bool GetDeleteClashingSolvent() const
Returns the boolean whether or not to delete solvent waters that clash with other atoms.
GetRotamerLibrary¶
unsigned GetRotamerLibrary() const
Returns the rotamer library used for side chain rebuilding.
GetStrictMode¶
bool GetStrictMode() const
Returns the boolean whether or not to fail early if any of the partial or missings sidechain could not be built
SetRotamerCoverage¶
void SetRotamerCoverage(double rotamerCoverage)
Sets the value for the rotamer coverage percentage to be used for side chain rebuilding.
SetRotamerLibrary¶
void SetRotamerLibrary(unsigned rotamerLibrary)
Sets the boolean of the rotamer library.
SetDeleteClashingSolvent¶
void SetDeleteClashingSolvent(bool deleteClashingSolvent)
Sets the boolean of whether or not to delete solvent waters that clash with other atoms.
SetStrictMode¶
void SetStrictMode(bool strictMode) const
Sets the boolean whether or not to fail early if any of the partial or missings sidechain could not be built
See also
- OEMakeDesignUnitOptions class
- OEDesignUnitPrepOptions class
- OEDesignUnitBuildOptions class
- OEBuildSidechains function
- OEMutateResidue function
- OEMutateResidues function
- OEBuildLoops function
- OEBuildSingleLoop function