OEBroodMolBuilder

Attention

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

class OEBroodMolBuilder

This class defines the interface for building a fragment-replaced molecule with 3D coordinates from an OEBroodScore.

The OEBroodMolBuilder class defines the following public method:

Build

Constructors

OEBroodMolBuilder(const OEBroodQuery& query,
                  const OEBroodGeneralOptions& genOpts = OEBroodGeneralOptions(),
                  const OEBroodBuildOptions& options = OEBroodBuildOptions())

Default and copy constructor.

Build

unsigned Build(const OEBroodScore& score, OEBroodHit& hit)
unsigned Build(OEChem::OEMolBase& mol)

This method builds a fragment replaced 3D Molecule. The first overload generates corresponding hit data from the specified OEBroodScore. The second overload works directly with a fragment-replaced molecule.