OEShapeFit

Attention

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

class OEShapeFit

Note

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

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

The OEShapeFit class defines the following public methods:

• SetupRef

• Fit

Constructor

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

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

operator=

OEShapeFit &operator=(const OEShapeFit&)

SetupRef

bool SetupRef(const OEBio::OEDesignUnit&);
bool SetupRef(const OEChem::OEMolBase&);

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

Fit

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.