From 3b365bcfbab00442a82ead3e5248b9a52055474c Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavalias-github@xavier.robin.name>
Date: Tue, 25 Jul 2023 10:37:19 +0200
Subject: [PATCH] test: fix test for new compound libs
---
modules/conop/tests/test_compound.py | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/modules/conop/tests/test_compound.py b/modules/conop/tests/test_compound.py
index 75e4f4523..39cfee070 100644
--- a/modules/conop/tests/test_compound.py
+++ b/modules/conop/tests/test_compound.py
@@ -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" )
--
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