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

class OEShapeFit


With the default settings, the OEShapeFit flexibly optimizes shape overlap and force field.

The OEShapeFit class provides an interface for flexible overlay optimization between the bound ligand present in the reference design unit and a fit molecule conformers.

The OEShapeFit class defines the following public methods:


OEShapeFit(const OEShapeFit&)
OEShapeFit(const OEShapeFitOptions& options = OEShapeFitOptions())

Default and copy constructors. The last constructor takes in an instance of a OEShapeFitOptions.


OEShapeFit &operator=(const OEShapeFit&)


bool SetupRef(const OEBio::OEDesignUnit&);

This method defines the interface for setting up the reference design unit for the OEShapeFit ShapeFit optimization process.


OESystem::OEIterBase<OEShapeFitResults>* Fit(OEChem::OEMCMolBase& fitmol, const unsigned numPoses = 1)

This method optimizes the shape and chemical similarity between the fit molecule and a bound ligand in the design unit, along with intra-molecular forcefield energies of the fit molecule, simultaneously. The reference design unit must be set using SetupRef method.