OEAlignReceptorFunction

class OEAlignReceptorFunction

OEAlignReceptorFunction is a pure virtual class that defines an API for aligning two receptors.

This pure virtual class is intended to be subclassed in order to create an aligned receptor. This is necessary because the receptor has multiple components that need to be aligned properly, such as the inner and outer contours and any bound or extra molecules attached to the receptor.

SetupTarget

virtual SetupTarget(const OEChem::OEMolBase &target) = 0;

Called when setting the target molecule.

operator()

virtual OESystem::OEIterBase<const OEChem::OETrans> *
  operator()(const OEChem::OEMolBase&receptor_to_align) const = 0;

Implement to return the transformations that take receptor_to_align into the targets reference frame.

CreateCopy()

virtual OEAlignReceptorFunction * CreateCopy() const = 0;

Must return a fully instantiated OEAlignReceptor ready to go.