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()
OESidechainBuilderOptions(const OESidechainBuilderOptions &)
OESidechainBuilderOptions(bool minimizeSidechainsShell)

Default, copy, and parameterized constructors for the OESidechainBuilderOptions object.

GetDeleteClashingSolvent

bool GetDeleteClashingSolvent() const

Returns the boolean whether or not to delete solvent waters that clash with other atoms.

GetMaxClusterSize

unsigned GetMaxClusterSize() const

Returns the maximum number of partial residues allowed in a cluster. Clusters are made based on proximity of partial residues to each other.

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

bool SetRotamerCoverage(double rotamerCoverage)

Sets the value for the rotamer coverage percentage to be used for side chain rebuilding.

SetRotamerLibrary

bool SetRotamerLibrary(unsigned rotamerLibrary)

Sets the boolean of the rotamer library.

SetDeleteClashingSolvent

bool SetDeleteClashingSolvent(bool deleteClashingSolvent)

Sets the boolean of whether or not to delete solvent waters that clash with other atoms.

SetMaxClusterSize

bool SetMaxClusterSize(unsigned)

Sets the maximum number of partial residues allowed in a cluster. Clusters are made based on proximity of partial residues to each other.

SetMinimizeSidechains

bool SetMinimizeSidechains(bool)

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

SetMinimizeSidechainsShell

bool SetMinimizeSidechainsShell(bool)

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

SetStrictMode

bool SetStrictMode(bool)

Sets the boolean whether or not to fail early if any of the partial or missings sidechain could not be built

See also