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(query: OEBroodQuery,
                  genOpts: OEBroodGeneralOptions = OEBroodGeneralOptions(),
                  options: OEBroodBuildOptions = OEBroodBuildOptions()) -> OEBroodMolBuilder

Default and copy constructor.

Build

Build(score: OEBroodScore, hit: OEBroodHit) -> int
Build(mol: Union[OEGraphMol,OEMol,OEQMol]) -> int

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.