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 OESystem::OEOptions

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:

• GetMaxOptSteps and SetMaxOptSteps

• GetFlexiOverlapOptions and SetFlexiOverlapOptions

• GetFullConformationSearch and SetFullConformationSearch

• GetRigidOverlayOptions and SetRigidOverlayOptions

Constructor

OEShapeFitOptions();
OEShapeFitOptions(const OEShapeFitOptions&)

Default and copy constructors.

operator=

OEShapeFitOptions &operator=(const OEShapeFitOptions&)

GetMaxOptSteps

unsigned GetMaxOptSteps() const

See SetMaxOptSteps 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.

GetFullConformationSearch

bool GetFullConformationSearch() const

See SetFullConformationSearch 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.

SetMaxOptSteps

bool SetMaxOptSteps(const unsigned)

Sets the maximum number of optimization iteration steps in flexible overlay optimization. Default: 2000 steps.

SetFlexiOverlapOptions

void SetFlexiOverlapOptions(const OEFlexiOverlapOptions&)

Sets the options related to flexible overlap calculations by passing in OEFlexiOverlapOptions instance.

SetFullConformationSearch

bool SetFullConformationSearch(const bool)

Sets flag to perform full conformation search. Setting this option to true enables internal rotamer conformer generation, prior to running OEShapeFit. Default: false.

SetRigidOverlayOptions

void SetRigidOverlayOptions(const OEOverlayOptions&)

Sets the options related to overlay optimization using shape and color by passing in OEFlexiOverlapOptions instance.