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Dateien nach "ILP/Vanilla" hochladen

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kilian
2026-08-18 12:25:20 +02:00
parent 456ded8d2f
commit 98aa308d17
2 changed files with 19 additions and 7 deletions
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ILP/Vanilla/nmrSimilarityVanillien.py
+12 -4
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@@ -2,12 +2,17 @@ import math
import numpy as np import numpy as np
["CINNAMICACID", "PCOUMARICACID", "MCOUMARICACID", "BENZALDEHYD", "CAFFEICACID", "3HYDROXYBENZALDEHYD", "4HYDROXYBENZALDEHYD", "34DIHYDROXYBENZALDEHYD"] ["CINNAMICACID", "PCOUMARICACID", "MCOUMARICACID", "BENZALDEHYD", "CAFFEICACID", "3HYDROXYBENZALDEHYD", "4HYDROXYBENZALDEHYD", "34DIHYDROXYBENZALDEHYD"]
#H noch machen #H noch machen: Problem, Multiplett. Cinnamic acid voll Katastrophe, kombiniertmit einem Mangel an Informationen zu peak ppm in der Literatur
likelihood = [] likelihood = []
#Cinnamicacid #Cinnamicacid
HCINNAMICACID = { HCINNAMICACID = {
1: ([5.78], [1]), #s
2: ([6.55, 6.34], [1]), #d
3: ([7.79, 7.57], [1]), #d
4: ([7.63, 7.55], [2]), #d
5: ([7.50, 7.47, 7.38, 7.21], [2]), #dd
6: ([7.32 , 7.32 ], [1]), #t
} }
CCINNAMICACID = { CCINNAMICACID = {
1: ([171.56], [1]), 1: ([171.56], [1]),
@@ -93,7 +98,10 @@ C3HYDROXYBENZALDEHYD = {
#4-Hydroxybenzaldehyd #4-Hydroxybenzaldehyd
H4HYDROXYBENZALDEHYD = { H4HYDROXYBENZALDEHYD = {
1: ([9.96], [1]), #s
2: ([7.85, 7.77], [2]), #d
3: ([6.72, 6.66], [2]), #d
4: ([4.75], [1]), #s
} }
C4HYDROXYBENZALDEHYD = { C4HYDROXYBENZALDEHYD = {
1: ([191.53], [1]), 1: ([191.53], [1]),
@@ -248,7 +256,7 @@ def correction(spectra, corretionppm):
return newspectra return newspectra
def main(): def main():
spectrumref = CNMR3 spectrumref = CNMR2
#1H-NMR Spectra ignoriert, da meiste H sauer, da an N gebunden #1H-NMR Spectra ignoriert, da meiste H sauer, da an N gebunden
#spectra = [HCINNAMICACID, HPCOUMARICACID, HMCOUMARICACID, HBENZALDEHYD, HCAFFEICACID, H3HYDROXYBENZALDEHYD, H4HYDROXYBENZALDEHYD, H34DIHYDROXYBENZALDEHYD] #spectra = [HCINNAMICACID, HPCOUMARICACID, HMCOUMARICACID, HBENZALDEHYD, HCAFFEICACID, H3HYDROXYBENZALDEHYD, H4HYDROXYBENZALDEHYD, H34DIHYDROXYBENZALDEHYD]
spectra = [CCINNAMICACID, CPCOUMARICACID, CMCOUMARICACID, CBENZALDEHYD, CCAFFEICACID, C3HYDROXYBENZALDEHYD, C4HYDROXYBENZALDEHYD, C34DIHYDROXYBENZALDEHYD] spectra = [CCINNAMICACID, CPCOUMARICACID, CMCOUMARICACID, CBENZALDEHYD, CCAFFEICACID, C3HYDROXYBENZALDEHYD, C4HYDROXYBENZALDEHYD, C34DIHYDROXYBENZALDEHYD]
ILP/Vanilla/vanillasynthesis.py
+7 -3
View File
@@ -7,9 +7,9 @@ HYPEREDGES = {
3: (['Cinnamicacid'], ['m-Coumaricacid']), 3: (['Cinnamicacid'], ['m-Coumaricacid']),
4: (['Cinnamicacid'], ['Benzaldehyd']), 4: (['Cinnamicacid'], ['Benzaldehyd']),
5: (['p-Coumaricacid'], ['Caffeicacid']), 5: (['p-Coumaricacid'], ['Caffeicacid']),
6: (['p-Coumaricacid'], ['3-Hydroxybenzaldehyd']), 6: (['p-Coumaricacid'], ['4-Hydroxybenzaldehyd']),
7: (['m-Coumaricacid'], ['Caffeicacid']), 7: (['m-Coumaricacid'], ['Caffeicacid']),
8: (['m-Coumaricacid'], ['4-Hydroxybenzaldehyd']), 8: (['m-Coumaricacid'], ['3-Hydroxybenzaldehyd']),
9: (['Benzaldehyd'], ['3-Hydroxybenzaldehyd']), 9: (['Benzaldehyd'], ['3-Hydroxybenzaldehyd']),
10: (['Benzaldehyd'], ['4-Hydroxybenzaldehyd']), 10: (['Benzaldehyd'], ['4-Hydroxybenzaldehyd']),
11: (['Caffeicacid'], ['34Dihydroxybenzaldehyd']), 11: (['Caffeicacid'], ['34Dihydroxybenzaldehyd']),
@@ -27,7 +27,11 @@ HYPEREDGES = {
VERTICES = ['Cinnamicacid', 'p-Coumaricacid', 'm-Coumaricacid', 'Benzaldehyd', 'Caffeicacid', '3-Hydroxybenzaldehyd', '4-Hydroxybenzaldehyd', '34Dihydroxybenzaldehyd'] VERTICES = ['Cinnamicacid', 'p-Coumaricacid', 'm-Coumaricacid', 'Benzaldehyd', 'Caffeicacid', '3-Hydroxybenzaldehyd', '4-Hydroxybenzaldehyd', '34Dihydroxybenzaldehyd']
#Change to only have one likelihood, where with manual order association #Change to only have one likelihood, where with manual order association
NMRLIKELYHOODS = [0.0, 0.2, 0.7, 0.1, 0.1, 0.2, 0.7, 0.0] NMRLIKELYHOODS = [0.0, 0.65, 0.38, 0.25, 0.37, 0.24, 0.62, 0.0]
#Results for comparison with p-Coumaricacid bei shift von 2.5
NMRLIKELYHOODS1 = [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
NMRLIKELYHOODS2 = [0.54, 0.71, 0.4, 0.5, 0.37, 0.24, 0.62, 0.51]
FIXED_FLOWS = { FIXED_FLOWS = {
1: 1, 1: 1,