diff --git a/ILP/Vanilla/nmrSimilarityVanillien.py b/ILP/Vanilla/nmrSimilarityVanillien.py index f61f3fd..1f0810c 100644 --- a/ILP/Vanilla/nmrSimilarityVanillien.py +++ b/ILP/Vanilla/nmrSimilarityVanillien.py @@ -280,17 +280,17 @@ 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__": main() \ No newline at end of file diff --git a/ILP/Vanilla/vanillasynthesis.py b/ILP/Vanilla/vanillasynthesis.py index ac07c90..6cf9da4 100644 --- a/ILP/Vanilla/vanillasynthesis.py +++ b/ILP/Vanilla/vanillasynthesis.py @@ -76,10 +76,15 @@ def print_solution(title, flow_solution, binary_solution, hyperedges): def main(): VERTICES = ['Cinnamicacid', 'p-Coumaricacid', 'm-Coumaricacid', 'Benzaldehyd', 'Caffeicacid', '3-Hydroxybenzaldehyd', '4-Hydroxybenzaldehyd', '34Dihydroxybenzaldehyd'] - #Results for comparison with p-Coumaricacid bei shift von 2.5 + #Results for comparison with p-Coumaricacid bei shift von 2.5 mit binwidth 0.1 bis 3.9 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 p-Coumaricacid bei shift von 2.5 mit binwidth 0.1 bis 1.1 + NMR1 = [0.09, 0.38, 0.12, 0.09, 0.34, 0.02, 0.34, 0.17] + #Results for comparison with 4-Hydroxybenzaldehyd bei shift von 2.5 mit binwidth 0.1 bis 3.9 NMR2 = [0.54, 0.71, 0.4, 0.5, 0.37, 0.24, 0.62, 0.51] + #Results for comparison with 4-Hydroxybenzaldehyd bei shift von 2.5 mit binwidth 0.1 bis 1.1 + NMR2 = [0.17, 0.44, 0.12, 0.18, 0.15, 0.03, 0.26, 0.17] + #Chosable parameters modes = ["Product", "Average"]