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 interface for building a fragment replaced molecule with 3D coordinates, from a OEBroodScore.

The OEBroodMolBuilder class defines the following public methods:

Build

Constructors¶

OEBroodMolBuilder(const OEBroodQuery &query)
OEBroodMolBuilder(const OEBroodQuery &query,
                 const OEBroodGeneralOptions&)
OEBroodMolBuilder(const OEBroodQuery &query,
                 const OEBroodGeneralOptions &, const OEBroodBuildOptions&)

Constructors.

Build¶

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

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