OESidechainBuilderOptions¶

Attention

This is a preliminary API until Fall 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.

OESidechainBuilderOptions &operator=(const OESidechainBuilderOptions &)=default

Assignment operator.

bool GetDeleteClashingSolvent() const

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

unsigned GetRotamerLibrary() const

Returns the rotamer library used for side chain rebuilding.

bool GetStrictMode() const

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

void SetRotamerCoverage(double rotamerCoverage)

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

void SetRotamerLibrary(unsigned rotamerLibrary)

Sets the boolean of the rotamer library.

void SetDeleteClashingSolvent(bool deleteClashingSolvent)

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

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