diff --git a/ILP/butadien/nmrSimilarityButadien.py b/ILP/butadien/nmrSimilarityButadien.py index 81c6be5..5e201f7 100644 --- a/ILP/butadien/nmrSimilarityButadien.py +++ b/ILP/butadien/nmrSimilarityButadien.py @@ -265,8 +265,6 @@ def addspectra(spectrum1, spectrum2): def main(): spectrumrefs = [addspectra(CP0, CP1), addspectra(CP0, CP4), addspectra(CP0, CP11)] - #1H-NMR Spectra ignoriert, da meiste H sauer, da an N gebunden - #spectra = [HCINNAMICACID, HPCOUMARICACID, HMCOUMARICACID, HBENZALDEHYD, HCAFFEICACID, H3HYDROXYBENZALDEHYD, H4HYDROXYBENZALDEHYD, H34DIHYDROXYBENZALDEHYD] spectra = [CBUTADIEN, CP0, CP1, CP2, CP3, CP4, CP5, CP6, CP7, CP8, CP9, CP10, CP11, CP12, CP13, CP14, CP15, CP16, CP17, CP18] spectranames = ['C=CC=C or Butadien', 'C=C or Ethyen or CP0', 'C=CC=CC=C or Hexatrien or CP1', 'C1CCC(C=C)CC=1 or CP2', 'C(CCC(C=C)CC=C)=C or CP3', 'C=CC=CC=CC=C or Octatetraen or CP4', 'C1CCC(C=CC=C)CC=1 or CP5', 'C=CC1C=CCCC1 or CP6', 'C1CCCCC=1 or Cyclohexen or CP7', 'C=CC1CC=CCC1C=C or CP8', 'C1CCC(C=C)C(C=C)C=1 or CP9', 'C(C1CC(C=C)C=CC1)=C or CP10', 'C1C=CC=CC=1 or CP11', 'C(CCC1C=CC=CC1)=C or CP12', 'C1C(C=CC=C)CCCC=1 or CP13', 'C=CC(C=C)CCCC=C or CP14', 'C=CCCCCC=C or CP15', 'C=CC1C=CC(C=C)CC1 or CP16', 'C1CC2CCCCC2CC=1 or CP17', 'C1CC2C=CC=CC2CC=1 or CP18'] for spectrumref in spectrumrefs: