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 conformes and a reference molecule using OEFlexiOverlay.
See also
OEFlexiOverlapOptions class
- The OEFlexiOverlayOptions class defines the following public methods:
Constructor¶
OEFlexiOverlayOptions();
OEFlexiOverlayOptions(const OEFlexiOverlayOptions&)
Default and copy constructors.
operator=¶
OEFlexiOverlayOptions &operator=(const OEFlexiOverlayOptions&)
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.