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Dateien nach "ILP/Kaffee" hochladen

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kilian
2026-08-12 14:53:16 +02:00
parent 35b97de57b
commit 5f79f9b212
1 changed files with 13 additions and 13 deletions
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ILP/Kaffee/caffeinesynthesis.py
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@@ -3,22 +3,22 @@ from gurobipy import GRB, Model, quicksum
HYPEREDGES = { HYPEREDGES = {
1: ([], ['Xanthine']), 1: ([], ['Xanthine']),
2: (['Xanthine'], ['p_{0,0}']), 2: (['Xanthine'], ['1-Methylxanthine']),
3: (['Xanthine'], ['p_{0,1}']), 3: (['Xanthine'], ['3-Methylxanthine']),
4: (['Xanthine'], ['p_{0,2}']), 4: (['Xanthine'], ['7-Methylxanthine']),
5: (['p_{0,0}'], ['p_{0,3}']), 5: (['1-Methylxanthine'], ['Theophylline']),
6: (['p_{0,0}'], ['p_{0,4}']), 6: (['1-Methylxanthine'], ['Paraxanthine']),
7: (['p_{0,1}'], ['p_{0,3}']), 7: (['3-Methylxanthine'], ['Theophylline']),
8: (['p_{0,1}'], ['p_{0,5}']), 8: (['3-Methylxanthine'], ['Theobromine']),
9: (['p_{0,2}'], ['p_{0,4}']), 9: (['7-Methylxanthine'], ['Paraxanthine']),
10: (['p_{0,2}'], ['p_{0,5}']), 10: (['7-Methylxanthine'], ['Theobromine']),
11: (['p_{0,3}'], ['Caffeine']), 11: (['Theophylline'], ['Caffeine']),
12: (['p_{0,4}'], ['Caffeine']), 12: (['Paraxanthine'], ['Caffeine']),
13: (['p_{0,5}'], ['Caffeine']), 13: (['Theobromine'], ['Caffeine']),
14: (['Caffeine'], []), 14: (['Caffeine'], []),
} }
VERTICES = ['Xanthine', 'p_{0,0}', 'p_{0,1}', 'p_{0,2}', 'p_{0,3}', 'p_{0,4}', 'p_{0,5}', 'Caffeine'] VERTICES = ['Xanthine', '1-Methylxanthine', '3-Methylxanthine', '7-Methylxanthine', 'Theophylline', 'Paraxanthine', 'Theobromine', 'Caffeine']
#Change to only have one likelihood, where with manual order association #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] NMRLIKELYHOODS = [0.0, 0.52, 0.43, 0.62, 0.53, 0.56, 0.68, 0.0]