From 456ded8d2f2be3e73596df3ded492882eba9c32a Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 13 Aug 2026 15:06:10 +0200 Subject: [PATCH] mod/butadien/butadienCycleExclusion.py aktualisiert --- mod/butadien/butadienCycleExclusion.py | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/mod/butadien/butadienCycleExclusion.py b/mod/butadien/butadienCycleExclusion.py index bb9e580..6f87a0e 100644 --- a/mod/butadien/butadienCycleExclusion.py +++ b/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