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Unverified Commit 3b365bcf authored by Xavier Robin's avatar Xavier Robin
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test: fix test for new compound libs

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modules/conop/tests/test_compound.py
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...@@ -19,7 +19,7 @@ class TestCompound(unittest.TestCase): ...@@ -19,7 +19,7 @@ class TestCompound(unittest.TestCase):
self.assertEqual(compound.formula, 'C3 H7 N O2') self.assertEqual(compound.formula, 'C3 H7 N O2')
self.assertEqual(compound.chem_class, mol.L_PEPTIDE_LINKING) self.assertEqual(compound.chem_class, mol.L_PEPTIDE_LINKING)
self.assertEqual(compound.inchi, self.assertEqual(compound.inchi,
"1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1") "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1")
self.assertEqual(compound.inchi_key, "QNAYBMKLOCPYGJ-REOHCLBHSA-N") self.assertEqual(compound.inchi_key, "QNAYBMKLOCPYGJ-REOHCLBHSA-N")
self.assertEqual(compound.smiles, "C[C@@H](C(=O)O)N" ) self.assertEqual(compound.smiles, "C[C@@H](C(=O)O)N" )
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