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
OESidechainBuilderOptions(arg2: OESidechainBuilderOptions) -> OESidechainBuilderOptions
OESidechainBuilderOptions(minimizeSidechainsShell: bool) -> OESidechainBuilderOptions

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

GetDeleteClashingSolvent

GetDeleteClashingSolvent() -> bool

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

GetMaxClusterSize

GetMaxClusterSize() -> int

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

GetMinimizeSidechains

GetMinimizeSidechains() -> bool

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

GetMinimizeSidechainsShell

GetMinimizeSidechainsShell() -> bool

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

GetRotamerLibrary

GetRotamerLibrary() -> int

Returns the rotamer library used for side chain rebuilding.

GetStrictMode

GetStrictMode() -> bool

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

SetRotamerCoverage

SetRotamerCoverage(value: float) -> bool

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

SetRotamerLibrary

SetRotamerLibrary(value: int) -> bool

Sets the boolean of the rotamer library.

SetDeleteClashingSolvent

SetDeleteClashingSolvent(value: bool) -> bool

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

SetMaxClusterSize

SetMaxClusterSize(value: int) -> bool

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

SetMinimizeSidechains

SetMinimizeSidechains(value: bool) -> bool

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

SetMinimizeSidechainsShell

SetMinimizeSidechainsShell(value: bool) -> bool

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

SetStrictMode

SetStrictMode(value: bool) -> bool

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