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:
OEShapeFitOptions(); OEShapeFitOptions(const OEShapeFitOptions&)
Default and copy constructors.
OEShapeFitOptions &operator=(const OEShapeFitOptions&)
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.