adapting the Konnektor behavior to openfe.

if no scorer is provided to the max network planners, the std. behavior is to take the first possible mapping and be done. It used to use the last possible mapping.
OpenFreeEnergy · Oct 22, 2024 · e0c1794 · e0c1794
1 parent 474e1f9
commit e0c1794
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diff --git a/src/konnektor/network_planners/generators/heuristic_maximal_network_generator.py b/src/konnektor/network_planners/generators/heuristic_maximal_network_generator.py
@@ -141,6 +141,7 @@ def generate_ligand_network(self, components: Iterable[Component]) -> LigandNetw
                     else:
                         try:
                             best_mapping = next(mapping_generator)
+                            break
                         except:
                             continue
                 if best_mapping is not None:

diff --git a/src/konnektor/network_planners/generators/maximal_network_generator.py b/src/konnektor/network_planners/generators/maximal_network_generator.py
@@ -128,6 +128,7 @@ def generate_ligand_network(self, components: Iterable[Component]) -> LigandNetw
                     else:
                         try:
                             best_mapping = next(mapping_generator)
+                            break
                         except:
                             print("warning")
                             continue