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.
- The OEFlexiOverlayOptions class defines the following public methods:
OEFlexiOverlayOptions(); OEFlexiOverlayOptions(const OEFlexiOverlayOptions&)
Default and copy constructors.
OEFlexiOverlayOptions &operator=(const OEFlexiOverlayOptions&)
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.
OEOverlayOptions& GetRigidOverlayOptions() const OEOverlayOptions& GetRigidOverlayOptions() const
bool SetMaxOptSteps(const unsigned)
Sets the maximum number of optimization iteration steps in flexible overlay optimization. Default: 2000 steps.
void SetFlexiOverlapOptions(const OEFlexiOverlapOptions&)
Sets the options related to flexible overlap calculations by passing in OEFlexiOverlapOptions instance.