Fix generate_adsorbate_conjugate_resonance_structures

See discussion at #2511 (comment) Alon pointed out a valid pathway and Bjarne fixed it.
ReactionMechanismGenerator · Nov 13, 2024 · 38c839a · 38c839a
1 parent 6ebe817
commit 38c839a
Showing 1 changed file with 2 additions and 3 deletions.
diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py
@@ -1212,8 +1212,7 @@ def generate_adsorbate_conjugate_resonance_structures(mol):
         for atom in mol.vertices:
             paths = pathfinder.find_adsorbate_conjugate_delocalization_paths(atom)
             for atom1, atom2, atom3, atom4, atom45, bond12, bond23, bond34, bond45 in paths:
-                if bond23.is_single():
-                    if (bond12.is_double() or bond12.is_triple()) and (bond34.is_double() or bond34.is_triple()) and (bond45.is_single() or bond45.is_double()):
+                    if (bond12.is_double() or bond12.is_triple()) and (bond23.is_single() or bond23.is_double()) and (bond34.is_double() or bond34.is_triple()) and (bond45.is_single() or bond45.is_double()):
                                 bond12.decrement_order()
                                 bond23.increment_order()
                                 bond34.decrement_order()
@@ -1229,4 +1228,4 @@ def generate_adsorbate_conjugate_resonance_structures(mol):
                                     pass
                                 else:
                                     structures.append(structure)
-    return structures
+    return structures