OEBroodComboBuilder

Attention

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

class OEBroodComboBuilder

This class enables multipoint bioisosteric exploration by combining overlaid fragments from different query replacements of the same molecule into a single composite hit. Given a primary OEBroodQuery and its corresponding OEBroodHit, a second query can be applied to the same molecule and the builder merges both fragment replacements into a combined result via its Build method. See the combo_builder example for a complete walkthrough.

The OEBroodComboBuilder class defines the following public method:

Build

Constructors

OEBroodComboBuilder(query: OEBroodQuery, hit: OEBroodHit,
                    genOpts: OEBroodGeneralOptions = OEBroodGeneralOptions(),
                    options: OEBroodBuildOptions = OEBroodBuildOptions()) -> OEBroodComboBuilder

This method constructs an OEBroodComboBuilder from a secondary query and a previously built primary hit, together with general and build options used for the combination step.

Build

Build(score: OEBroodScore, hit: OEBroodHit) -> int

This method builds a combined hit by applying the replacement encoded in score to the current primary hit context and writing the resulting combined hit to hit. It returns a status code from OEBroodStatusCode.