OESiteHopperPatchOptions

class OESiteHopperPatchOptions : public OESystem::OEOptions

Options that affect how SiteHopper Patches are contructed.

Constructors

OESiteHopperPatchOptions() -> OESiteHopperPatchOptions
OESiteHopperPatchOptions(arg2: OESiteHopperPatchOptions) -> OESiteHopperPatchOptions

Default constructors.

GetResidueCutoff

GetResidueCutoff() -> float

Get distance (in Angstroms) from any ligand atom to any protein residue to consider that residue part of the patch.

[default: 7.0]

GetSiteSize

GetSiteSize() -> float

Get distance from any site residue to edge of patch surface to be created. A larger distance means a larger patch will be created.

[default: 4.0]

GetSurfaceCutoff

GetSurfaceCutoff() -> float

Get maximum distance a color atom can be from the surface to be included in the patch.

[default: 2.5]

GetScaleFactor

GetScaleFactor() -> int

Get factor by which number of surface points are reduced to create the patch surface.

[default: 4]

GetUserStartsScaleFactor

GetUserStartsScaleFactor() -> int

Get factor by which the number of surface points are reduced to create user starts for the optimization.

[default: 14]

SetResidueCutoff

SetResidueCutoff(value: float) -> bool

Set distance (in Angstroms) from any ligand atom to any protein residue to consider that residue part of the patch.

[default: 7.0]

SetSiteSize

SetSiteSize(value: float) -> bool

Set distance from any site residue to edge of patch surface to be created. A larger distance means a larger patch will be created.

[default: 4.0]

SetSurfaceCutoff

SetSurfaceCutoff(value: float) -> bool

Set maximum distance a color atom can be from the surface to be included in the patch. A larger value means more color atoms from the protein will be included.

[default: 2.5]

SetScaleFactor

SetScaleFactor(value: int) -> bool

Set factor by which number of surface points are reduced to create the patch surface. A larger factor will result in fewer surface/shape point. Too few will result in a poor shape description of the patch.

[default: 4]

SetUserStartsScaleFactor

SetUserStartsScaleFactor(value: int) -> bool

Set factor by which the number of surface points are reduced to create user starts for the optimization.

[default: 14]

CreateCopy

CreateCopy() -> OESiteHopperPatchOptions

GetColorForceField

GetColorForceField() -> OEColorForceField

Get a reference to the OEColorForceField used for patch creation and scoring.