OEFlexiOverlay

Attention

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

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();
OEFlexiOverlay(const OEFlexiOverlay&)

Default and copy constructors.

operator=

OEFlexiOverlay &operator=(const OEFlexiOverlay&)

SetupRef

bool SetupRef(const OEChem::OEMolBase&);

This method defines the interface for setting up the reference molecule for the OEFlexiOverlay flexible overlay optimization process.

Overlay

OESystem::OEIterBase<OEFlexiOverlapResults>* Overlay(OEChem::OEMCMolBase&)

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

OESystem::OEIterBase<OEFlexiOverlapResults>* SortedOverlay(OEChem::OEMCMolBase&)

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

bool BestOverlay(OEFlexiOverlapResults&, OEChem::OEMCMolBase&);

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.