OEHermiteOverlay

Attention

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

class OEHermiteOverlay

The OEHermiteOverlay defines an interface for overlap optimization between a reference object (a molecule, grid, shape query, or Hermite) and a fit object (molecule conformers, grid, or Hermite).

Note

Currently OEHermiteOverlay optimizes shape only.

The OEHermiteOverlay class defines the following public methods:

BestOverlay
SetupRef

Constructors

OEHermiteOverlay()
OEHermiteOverlay(const OEHermiteOverlayOptions&)
OEHermiteOverlay(const OEHermiteOverlay&)

Default and copy constructors.

operator=

OEHermiteOverlay &operator=(const OEHermiteOverlay &)

BestOverlay
bool BestOverlay(OEBestOverlayScore &score, const OEHermite &fitherm,
   const OESystem::OEBinaryPredicate<OEBestOverlayScore, OEBestOverlayScore> &sorter)
bool BestOverlay(OEBestOverlayScore &score, const OEChem::OEMCMolBase &fitmol,
   const OESystem::OEBinaryPredicate<OEBestOverlayScore, OEBestOverlayScore> &sorter)
bool BestOverlay(OEBestOverlayScore &score, const OESystem::OEScalarGrid &fitgrid,
   const OESystem::OEBinaryPredicate<OEBestOverlayScore, OEBestOverlayScore> &sorter)
This method optimizes the overlay between the reference object and the fit object (molecule conformers, grid, or Hermite), and returns the best result, sorted based on the binary predicate sorter. The predicate has a default setting of OEHighestTanimoto. The reference object must be set using the SetupRef method prior to calling this method.

SetupRef
bool SetupRef(const OEHermite &refherm)
bool SetupRef(const OEChem::OEMolBase &refmol)
bool SetupRef(const OESystem::OEScalarGrid &refgrid)
bool SetupRef(const OEShapeQuery &query)
This method defines the interface for setting up the reference system for the OEHermiteOverlay instance with a molecule, grid, shape query, or Hermite object.