From 5f79f9b21293eecc4563efa7b5e18172cce1459f Mon Sep 17 00:00:00 2001 From: kilian Date: Wed, 12 Aug 2026 14:53:16 +0200 Subject: [PATCH] Dateien nach "ILP/Kaffee" hochladen --- ILP/Kaffee/caffeinesynthesis.py | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/ILP/Kaffee/caffeinesynthesis.py b/ILP/Kaffee/caffeinesynthesis.py index 6019e0d..58e4354 100644 --- a/ILP/Kaffee/caffeinesynthesis.py +++ b/ILP/Kaffee/caffeinesynthesis.py @@ -3,22 +3,22 @@ from gurobipy import GRB, Model, quicksum HYPEREDGES = { 1: ([], ['Xanthine']), - 2: (['Xanthine'], ['p_{0,0}']), - 3: (['Xanthine'], ['p_{0,1}']), - 4: (['Xanthine'], ['p_{0,2}']), - 5: (['p_{0,0}'], ['p_{0,3}']), - 6: (['p_{0,0}'], ['p_{0,4}']), - 7: (['p_{0,1}'], ['p_{0,3}']), - 8: (['p_{0,1}'], ['p_{0,5}']), - 9: (['p_{0,2}'], ['p_{0,4}']), - 10: (['p_{0,2}'], ['p_{0,5}']), - 11: (['p_{0,3}'], ['Caffeine']), - 12: (['p_{0,4}'], ['Caffeine']), - 13: (['p_{0,5}'], ['Caffeine']), + 2: (['Xanthine'], ['1-Methylxanthine']), + 3: (['Xanthine'], ['3-Methylxanthine']), + 4: (['Xanthine'], ['7-Methylxanthine']), + 5: (['1-Methylxanthine'], ['Theophylline']), + 6: (['1-Methylxanthine'], ['Paraxanthine']), + 7: (['3-Methylxanthine'], ['Theophylline']), + 8: (['3-Methylxanthine'], ['Theobromine']), + 9: (['7-Methylxanthine'], ['Paraxanthine']), + 10: (['7-Methylxanthine'], ['Theobromine']), + 11: (['Theophylline'], ['Caffeine']), + 12: (['Paraxanthine'], ['Caffeine']), + 13: (['Theobromine'], ['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 NMRLIKELYHOODS = [0.0, 0.52, 0.43, 0.62, 0.53, 0.56, 0.68, 0.0]