diff --git a/ILP/Vanilla/vanillasynthesis.py b/ILP/Vanilla/vanillasynthesis.py index e708d20..ac07c90 100644 --- a/ILP/Vanilla/vanillasynthesis.py +++ b/ILP/Vanilla/vanillasynthesis.py @@ -80,13 +80,17 @@ def main(): NMR1 = [0.37, 0.65, 0.38, 0.25, 0.55, 0.2, 0.47, 0.44] #Results for comparison with 4-Hydroxybenzaldehyd bei shift von 2.5 NMR2 = [0.54, 0.71, 0.4, 0.5, 0.37, 0.24, 0.62, 0.51] - #Change to only have one likelihood, where with manual order association - NMRE = [0.0, 0.65, 0.38, 0.25, 0.37, 0.24, 0.62, 0.0] #Chosable parameters modes = ["Product", "Average"] mode = modes[0] normalize = False + + if normalize: + NMR1 = [round(l/sum(NMR1), 2) for l in NMR1] + NMR2 = [round(l/sum(NMR2), 2) for l in NMR2] + #Change to only have one likelihood, where with manual order association + NMRE = [0.0, NMR1[1], NMR1[2], NMR1[3], NMR2[4], NMR2[5], NMR2[6], 0.0] #Kombiniert Molekül mit Wahrscheinlichkeit für NMR1: VERTICE1 = {}