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 required to perform 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
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.

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.

SetRigidOverlayOptions¶

void SetRigidOverlayOptions(const OEOverlayOptions&)

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