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kilian
2026-09-16 10:41:12 +02:00
parent 22e6e0b25a
commit d7f79f2114
1 changed files with 6 additions and 2 deletions
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ILP/Kaffee/caffeinesynthesis.py
+6 -2
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@@ -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):