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kilian
2026-09-16 10:41:37 +02:00
parent d7f79f2114
commit 6cbf76a79b
1 changed files with 6 additions and 2 deletions
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ILP/Vanilla/vanillasynthesis.py
+6 -2
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@@ -80,14 +80,18 @@ def main():
NMR1 = [0.37, 0.65, 0.38, 0.25, 0.55, 0.2, 0.47, 0.44] 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 #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] 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 #Chosable parameters
modes = ["Product", "Average"] modes = ["Product", "Average"]
mode = modes[0] mode = modes[0]
normalize = False 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: #Kombiniert Molekül mit Wahrscheinlichkeit für NMR1:
VERTICE1 = {} VERTICE1 = {}
for vertice, likelihood in zip(VERTICES, NMR1): for vertice, likelihood in zip(VERTICES, NMR1):