Beispiel #1
0
 def test_database_search(self):
     mass_fruc_6p = 260.029718526
     name = "Fructose 6-phosphate"
     peakel = Peakel(mass_fruc_6p - 1.007276, 0.0, 0.0, 0.0)
     peakel.charge = 1
     peakel.polarity = -1
     peakels = [peakel]
     db_search = DatabaseSearch('hmdb + lmsd', None)
     db_search.assign_formula(peakels, ['H1'])
     m_names = set()
     for f in peakels:
         for annot in f.annotations:
             m_names.add(annot.metabolite.name)
     self.assertIn(name, m_names)