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 · Nov 19, 2024 · a278319 · a278319
1 parent dfbb156
commit a278319
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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
-Original file line number
+Diff line change
@@ Expand Up @@
                         else:
                             try:
                                 best_mapping = next(mapping_generator)
+                                break
                             except:
                                 continue
                     if best_mapping is not None:
@@ Expand Down @@