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Dateien nach "ILP/Kaffee" hochladen

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kilian
2026-08-18 12:25:45 +02:00
parent 98aa308d17
commit 6e75fb523f
2 changed files with 10 additions and 10 deletions
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ILP/Kaffee/caffeinesynthesis.py
+7 -7
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@@ -21,13 +21,13 @@ HYPEREDGES = {
VERTICES = ['Xanthine', '1-Methylxanthine', '3-Methylxanthine', '7-Methylxanthine', 'Theophylline', 'Paraxanthine', 'Theobromine', 'Caffeine']
#Change to only have one likelihood, where with manual order association
NMRLIKELYHOODS = [0.0, 0.52, 0.43, 0.62, 0.53, 0.56, 0.68, 0.0]
#Results for comparison with 7-Methylxanthine
NMRLIKELYHOODS1 = [0.54, 0.52, 0.43, 0.62, 0.52, 0.56, 0.48, 0.5]
#Results for comparison with 3,7-Methylxanthine
NMRLIKELYHOODS2 = [0.52, 0.52, 0.52, 0.61, 0.52, 0.56, 0.61, 0.59]
#Results for comparison with 3,7-Methylxanthine with Methyl C of spectrum 2 bei
NMRLIKELYHOODS3 = [0.5, 0.53, 0.59, 0.59, 0.53, 0.56, 0.68, 0.62]
NMRLIKELYHOODS = [0.0, 0.49, 0.43, 0.6, 0.5, 0.51, 0.67, 0.0]
#Results for comparison with 7-Methylxanthine bei shift von 2.5
NMRLIKELYHOODS1 = [0.46, 0.49, 0.43, 0.6, 0.49, 0.6, 0.45, 0.51]
#Results for comparison with 3,7-Methylxanthine bei shift von 2.5
NMRLIKELYHOODS2 = [0.45, 0.52, 0.52, 0.63, 0.52, 0.57, 0.59, 0.59]
#Results for comparison with 3,7-Methylxanthine with Methyl C of spectrum 2 bei shift von 2.5
NMRLIKELYHOODS3 = [0.48, 0.5, 0.51, 0.59, 0.5, 0.51, 0.67, 0.61]
FIXED_FLOWS = {
1: 1,