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kilian
2026-09-18 12:41:42 +02:00
parent 6b9d52e4a1
commit cc702732e7
2 changed files with 13 additions and 9 deletions
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ILP/Kaffee/nmrSimilarityCaffeine.py
+7 -7
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@@ -308,18 +308,18 @@ def main():
for correctionvalue in correctionvalues:
spectrumrefcorrected = correction(spectrumref, correctionvalue) #CCAFFEINE 11 (klappt hier sehr gut) CCAFFEINE2 12 CPARAXANTHINE 10 CNMR1 9, 10 o 11 (sehr gut) CNMR2 10 o 11
similaritylist = []
binwidthlist = np.arange(0.1, 3.9, 0.1)
binwidthlist = np.arange(0.1, 1.1, 0.1)
for i in binwidthlist:
similaritylist.append(similarity_nmr(spectrumtrue, spectrumrefcorrected, i))
similaritymean = sum(similaritylist) / len(similaritylist)
similaritybycorrection.append(similaritymean)
likelihoods.append(sum(similaritybycorrection)/len(similaritybycorrection))
if normalize:
normalizedlikelihood = [round(likelihood/np.sum(likelihoods), 2) for likelihood in likelihoods]
print(normalizedlikelihood)
if not normalize:
notnormalizedlikelihood = [round(likelihood, 2) for likelihood in likelihoods]
print(notnormalizedlikelihood)
if normalize:
normalizedlikelihood = [round(likelihood/np.sum(likelihoods), 2) for likelihood in likelihoods]
print(normalizedlikelihood)
if not normalize:
notnormalizedlikelihood = [round(likelihood, 2) for likelihood in likelihoods]
print(notnormalizedlikelihood)
if __name__ == "__main__":