From 4af6c76929f0a56d0b909729f32e2d8386eadd22 Mon Sep 17 00:00:00 2001 From: kilian Date: Wed, 12 Aug 2026 14:56:59 +0200 Subject: [PATCH] Dateien nach "ILP/Vanilla" hochladen --- ILP/Vanilla/vanillasynthesis.py | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/ILP/Vanilla/vanillasynthesis.py b/ILP/Vanilla/vanillasynthesis.py index a0fa4cc..7d214cf 100644 --- a/ILP/Vanilla/vanillasynthesis.py +++ b/ILP/Vanilla/vanillasynthesis.py @@ -3,18 +3,18 @@ from gurobipy import GRB, Model, quicksum HYPEREDGES = { 1: ([], ['Cinnamicacid']), - 2: (['Cinnamicacid'], ['p_{0,0}']), - 3: (['Cinnamicacid'], ['p_{0,1}']), - 4: (['Cinnamicacid'], ['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}'], ['34Dihydroxybenzaldehyd']), - 12: (['p_{0,4}'], ['34Dihydroxybenzaldehyd']), - 13: (['p_{0,5}'], ['34Dihydroxybenzaldehyd']), + 2: (['Cinnamicacid'], ['p-Coumaricacid']), + 3: (['Cinnamicacid'], ['m-Coumaricacid']), + 4: (['Cinnamicacid'], ['Benzaldehyd']), + 5: (['p-Coumaricacid'], ['Caffeicacid']), + 6: (['p-Coumaricacid'], ['3-Hydroxybenzaldehyd']), + 7: (['m-Coumaricacid'], ['Caffeicacid']), + 8: (['m-Coumaricacid'], ['4-Hydroxybenzaldehyd']), + 9: (['Benzaldehyd'], ['3-Hydroxybenzaldehyd']), + 10: (['Benzaldehyd'], ['4-Hydroxybenzaldehyd']), + 11: (['Caffeicacid'], ['34Dihydroxybenzaldehyd']), + 12: (['3-Hydroxybenzaldehyd'], ['34Dihydroxybenzaldehyd']), + 13: (['4-Hydroxybenzaldehyd'], ['34Dihydroxybenzaldehyd']), 14: (['34Dihydroxybenzaldehyd'], []), } @@ -24,7 +24,7 @@ HYPEREDGES = { #Can you save spectra values to add hypergraphposition to spectrainformation? #Compositespectra vs oredered set of spectra -VERTICES = ['Cinnamicacid', 'p_{0,0}', 'p_{0,1}', 'p_{0,2}', 'p_{0,3}', 'p_{0,4}', 'p_{0,5}', '34Dihydroxybenzaldehyd'] +VERTICES = ['Cinnamicacid', 'p-Coumaricacid', 'm-Coumaricacid', 'Benzaldehyd', 'Caffeicacid', '3-Hydroxybenzaldehyd', '4-Hydroxybenzaldehyd', '34Dihydroxybenzaldehyd'] #Change to only have one likelihood, where with manual order association NMRLIKELYHOODS = [0.0, 0.2, 0.7, 0.1, 0.1, 0.2, 0.7, 0.0]