OEShapeFitOptions

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEShapeFitOptions : public OEShape::OEFlexiOverlayOptions

This class provides an interface to setup options to generate pose conformers using flexible overlay optimization between the bound ligand present in the reference design unit and a fit molecule using OEShapeFit.

The OEShapeFitOptions class defines the following public methods:

GetFullConformationSearch and SetFullConformationSearch
GetMaxLocalStrain and SetMaxLocalStrain
GetMaxOptSteps and SetMaxOptSteps
GetTorLib and SetTorLib
GetFlexiOverlapOptions and SetFlexiOverlapOptions
GetRigidOverlayOptions and SetRigidOverlayOptions
CreateCopy

Constructor

OEShapeFitOptions() -> OEShapeFitOptions
OEShapeFitOptions(arg2: OEShapeFitOptions) -> OEShapeFitOptions

Default and copy constructors.

CreateCopy

CreateCopy() -> OEShapeFitOptions

Creates and returns a deep copy of this object.

GetFullConformationSearch
GetFullConformationSearch() -> bool
See SetFullConformationSearch method.

GetMaxOptSteps
unsigned GetMaxOptSteps() const
See SetMaxOptSteps method.

GetTorLib
GetTorLib() -> OETorLib
See SetTorLib method.

GetFlexiOverlapOptions
OEFlexiOverlapOptions& GetFlexiOverlapOptions()
const OEFlexiOverlapOptions& GetFlexiOverlapOptions() const
Returns a reference to the OEFlexiOverlapOptions instance as currently set. These are options related to flexible overlap optimization using shape, color, and force field. See also SetFlexiOverlapOptions method.

GetMaxLocalStrain
GetMaxLocalStrain() -> float
See SetMaxLocalStrain method.

GetRigidOverlayOptions
OEOverlayOptions& GetRigidOverlayOptions()
const OEOverlayOptions& GetRigidOverlayOptions() const
Returns a reference to the OEOverlayOptions instance as currently set. These are options related to rigid overlay optimization using shape and color. See also SetRigidOverlayOptions method.

SetFullConformationSearch
SetFullConformationSearch(value: bool) -> bool
Sets flag to perform full conformation search. Setting this option to true enables internal rotamer conformer generation, prior to running OEShapeFit. Default: false.

SetMaxLocalStrain
SetMaxLocalStrain(value: float) -> bool
Sets the Number allowable local strain in the generated hits. Default: 6.5.

SetMaxOptSteps
bool SetMaxOptSteps(const unsigned)
Sets the maximum number of optimization iteration steps in flexible overlay optimization. Default: 2000 steps.

SetTorLib
SetTorLib(value: int) -> bool
SetTorLib(value: str) -> bool
SetTorLib(value: oeistream) -> bool
SetTorLib(value: OETorLib) -> bool
Sets the torsion library that is used for torsion driving during conformer generation. The first overload takes an unsigned from the OETorLibType namespace, and the second overload takes the corresponding string values. Default: OETorLibType_Original

SetFlexiOverlapOptions
void SetFlexiOverlapOptions(const OEFlexiOverlapOptions&)
Sets the options related to flexible overlap calculations by passing in OEFlexiOverlapOptions instance.

SetRigidOverlayOptions
void SetRigidOverlayOptions(const OEOverlayOptions&)
Sets the options related to overlay optimization using shape and color by passing in OEFlexiOverlapOptions instance.