diff --git a/ILP/Kaffee/caffeinesynthesis.py b/ILP/Kaffee/caffeinesynthesis.py index c9e70d9..4f99bd7 100644 --- a/ILP/Kaffee/caffeinesynthesis.py +++ b/ILP/Kaffee/caffeinesynthesis.py @@ -80,14 +80,18 @@ def main(): NMR1 = [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 NMR2 = [0.45, 0.52, 0.52, 0.63, 0.52, 0.57, 0.59, 0.59] - #Change to only have one likelihood, where with manual order association - NMRE = [0.0, 0.49, 0.43, 0.6, 0.5, 0.51, 0.67, 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 = {} for vertice, likelihood in zip(VERTICES, NMR1):