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 28, 2024 · 07c216d · 07c216d
1 parent 8c62d86
commit 07c216d
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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 @@