OEFlexiOverlay

class OEFlexiOverlay

The OEFlexiOverlay class provides an interface for flexible overlay optimization between the reference molecule and a fit molecule conformers.

The OEFlexiOverlay class defines the following public methods:

Constructor

OEFlexiOverlay(options: OEFlexiOverlayOptions = OEFlexiOverlayOptions()) -> OEFlexiOverlay
OEFlexiOverlay(func: OEFlexiOverlay) -> OEFlexiOverlay

Default and copy constructors.

Assignment operator.

SetupRef

SetupRef(refmol: Union[OEGraphMol,OEMol,OEQMol]) -> bool
SetupRef(refSQ: OEShapeQueryBase) -> bool

This method defines the interface for setting up the reference system for the OEFlexiOverlay using a molecule or a shape query for flexible overlay optimization process.

Overlay

Overlay(fitmol: OEMol) -> Iterable[OEFlexiOverlapResults]

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

SortedOverlay

SortedOverlay(fitmol: OEMol) -> Iterable[OEFlexiOverlapResults]

This method optimizes the shape and chemical similarity between the fit molecule conformers and a reference molecule, along with intra-molecular forcefield energies of the fit molecule. The reference molecule must be set using SetupRef method. This method returns an iterator over OEFlexiOverlapResults which are sorted based on the TanimotoCombo similarity of that conformer and the reference molecule.

BestOverlay

BestOverlay(result: OEFlexiOverlapResults, fitMol: OEMol) -> bool

This method optimizes the shape and chemical similarity between the fit molecule conformers and a reference molecule, along with intra-molecular forcefield energies of the fit molecule. This method returns the best result only which is the conformer with the highest TanimotoCombo similarity to the reference molecule. The reference molecule must be set using SetupRef method.