OESidechainBuilderOptions¶

Attention

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

class OESidechainBuilderOptions : public OESystem::OEOptions

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
OESidechainBuilderOptions(bool minimizeSidechainsShell)=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.

GetMinimizeSidechains¶

bool GetMinimizeSidechains() const

Returns the boolean whether or not to minimize the sidechains of the target residues.

GetMinimizeSidechainsShell¶

bool GetMinimizeSidechainsShell() const

Returns the boolean whether or not to minimize the sidechains of the residues around the target residues.

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.

SetMinimizeSidechains¶

bool SetMinimizeSidechains() const

Sets the boolean whether or not to minimize the sidechains of the target residues.

SetMinimizeSidechainsShell¶

bool SetMinimizeSidechainsShell() const

Sets the boolean whether or not to minimize the sidechains of the residues around the target residues.

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