mod/butadien/butadienCycleExclusion.py aktualisiert

mod/butadien/butadienCycleExclusion.py

@@ -110,16 +110,17 @@ dielsalder = Rule.fromGMLString(
 ]"""
 )
 
-#MCB? horton vs DePina, einfach Depth first ob nach vier cyclus
 def cyclesizes(g):
   nxGraph = GraphObj(g).nx_graph
+
+  #Chein restrictions: (No steric reason)
+  paths = sorted(list(nx.all_simple_paths(nxGraph)))
+  if max(paths > 12):
+    return True
+  
+  #Cycle restrictions:
   cycles = sorted(list(nx.chordless_cycles(nxGraph)))
   cycle_lengths = [len(x) for x in cycles]
-  #Find all cycles and list their sizes
-  #Only for C
-  #Chordless, elemenatary
-  #Is there a inbuild way to ignore all H?
-  #
   if cycles == []:
     return False
   #One Atom can't be in four different cycles