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IUPAC-InChI · Oct 30, 2024 · b699df4 · b699df4
1 parent 9f02dea
commit b699df4
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Showing 2 changed files with 14 additions and 6 deletions.
diff --git a/INCHI-1-TEST/tests/test_executable/conftest.py b/INCHI-1-TEST/tests/test_executable/conftest.py
@@ -77,7 +77,7 @@ def _run_inchi_exe(molfile: str, args: str = "") -> InchiResult:
             stderr=result.stderr,  # contains log
             inchi=parse_inchi_from_executable_output(output),
             aux_info=parse_aux_info_from_executable_output(output),
-            output = output, # complete output
+            output=output,  # complete output
         )
 
     return _run_inchi_exe
diff --git a/INCHI-1-TEST/tests/test_executable/test_pubchem_107.py b/INCHI-1-TEST/tests/test_executable/test_pubchem_107.py
@@ -1,5 +1,6 @@
 import pytest
 
+
 @pytest.fixture
 def molfile_CID_166625356():
     return """
@@ -199,6 +200,7 @@ def molfile_CID_166625356():
 M  END
 """
 
+
 @pytest.fixture
 def molfile_CID_6419481():
     return """
@@ -292,6 +294,7 @@ def molfile_CID_6419481():
 M  END
 """
 
+
 @pytest.fixture
 def molfile_CID_6419538():
     return """
@@ -386,6 +389,7 @@ def molfile_CID_6419538():
 M  END
 """
 
+
 @pytest.fixture
 def molfile_CID_53234134():
     return """53234134
@@ -549,29 +553,33 @@ def molfile_CID_53234134():
 M  END
 """
 
+
 @pytest.mark.xfail(strict=True, raises=AssertionError)
 def test_CID_166625356(molfile_CID_166625356, run_inchi_exe):
     result = run_inchi_exe(molfile_CID_166625356, "-STDIO")
     assert (
-      "InChI=1S/C40H36BN7O3S3/c1-5-52-24-12-15-27-30(19-24)37-43-35-28-16-13-25(53-6-2)20-31(28)39-45-36-29-17-14-26(54-7-3)21-32(29)38-44-34(27)46(37)41(47(35)39,48(36)38)51-23-10-8-22(9-11-23)18-33(42)40(49)50-4/h8-17,19-21,33H,5-7,18,42H2,1-4H3/t33-,41-/m0/s1"
-      == result.inchi
-    )   
+        "InChI=1S/C40H36BN7O3S3/c1-5-52-24-12-15-27-30(19-24)37-43-35-28-16-13-25(53-6-2)20-31(28)39-45-36-29-17-14-26(54-7-3)21-32(29)38-44-34(27)46(37)41(47(35)39,48(36)38)51-23-10-8-22(9-11-23)18-33(42)40(49)50-4/h8-17,19-21,33H,5-7,18,42H2,1-4H3/t33-,41-/m0/s1"
+        == result.inchi
+    )
+
 
 @pytest.mark.xfail(strict=True, raises=AssertionError)
 def test_CID_6419481(molfile_CID_6419481, run_inchi_exe):
     result = run_inchi_exe(molfile_CID_6419481, "-STDIO")
     assert (
         "InChI=1S/C16H17N5O2S/c1-21(20-16(17)24)10-11-8-13(9-14(23-2)15(11)22)19-18-12-6-4-3-5-7-12/h3-10,18-19H,1H2,2H3,(H2-,17,20,24)/b11-10-"
         == result.inchi
-    )    
+    )
+
 
 @pytest.mark.xfail(strict=True, raises=AssertionError)
 def test_CID_6419538(molfile_CID_6419538, run_inchi_exe):
     result = run_inchi_exe(molfile_CID_6419538, "-STDIO")
     assert (
         "InChI=1S/C16H17N5O2S/c1-21(20-16(17)24)10-11-8-13(9-14(23-2)15(11)22)19-18-12-6-4-3-5-7-12/h3-10,18-19H,1H2,2H3,(H2-,17,20,24)/b11-10+"
         == result.inchi
-    ) 
+    )
+
 
 @pytest.mark.xfail(strict=True, raises=AssertionError)
 def test_CID_53234134(molfile_CID_53234134, run_inchi_exe):