OEFlexiOverlayOptions

Attention

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

class OEFlexiOverlayOptions : public OESystem::OEOptions

This class provides an interface to setup options required to perform flexible fitting between the fit molecule conformers and a reference molecule using OEFlexiOverlay.

See also

• OEFlexiOverlapOptions class

The OEFlexiOverlayOptions class defines the following public methods:

• GetMaxOptSteps and SetMaxOptSteps

• GetRigidOverlay and SetRigidOverlay

• GetFlexiOverlapOptions and SetFlexiOverlapOptions

• GetRigidOverlayOptions and SetRigidOverlayOptions

Constructor

OEFlexiOverlayOptions();
OEFlexiOverlayOptions(const OEFlexiOverlayOptions&)

Default and copy constructors.

operator=

OEFlexiOverlayOptions &operator=(const OEFlexiOverlayOptions&)

GetMaxOptSteps

unsigned GetMaxOptSteps() const

See SetMaxOptSteps method.

GetRigidOverlay

bool GetRigidOverlay() const

See SetRigidOverlay 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.

SetRigidOverlay

bool SetRigidOverlay(const bool)

This control flag determines whether an initial rigid overlay optimization between the fit molecule conformers and the reference system should be performed prior to flexible optimization. Default: True.

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.