Skip to content
Snippets Groups Projects
Unverified Commit 3b365bcf authored by Xavier Robin's avatar Xavier Robin
Browse files

test: fix test for new compound libs

parent 407ecf30
No related branches found
No related tags found
No related merge requests found
......@@ -19,7 +19,7 @@ class TestCompound(unittest.TestCase):
self.assertEqual(compound.formula, 'C3 H7 N O2')
self.assertEqual(compound.chem_class, mol.L_PEPTIDE_LINKING)
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.smiles, "C[C@@H](C(=O)O)N" )
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment