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:

Constructor

OEShapeFit(options: OEShapeFitOptions = OEShapeFitOptions()) -> OEShapeFit
OEShapeFit(arg2: OEShapeFit) -> OEShapeFit

Constructors. The parameterized constructor accepts an OEShapeFitOptions object; if omitted the defaults are used.

Assignment operator.

SetupRef

SetupRef(du: OEDesignUnit) -> bool
SetupRef(mol: Union[OEGraphMol,OEMol,OEQMol]) -> bool

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

Fit

Fit(fitmol: OEMol, numPoses: int = 1) -> Iterable[OEShapeFitResults]

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.