#1277 SMILES with bad stereochemistry is not parsed #2851
249 tests run, 243 passed, 0 skipped, 6 failed.
Annotations
Check failure on line 1 in api\c\tests\unit\tests\basic.cpp
github-actions / windows-x86_64-java_test_report
basic.fold_unfold
[FAILED]
Raw output
Diff:
- C1([C@H](O)[C@H]([C@H](OC2C=CC([N+]([O-])=O)=CC=2)O[C@@H]1CO)O)O[C@@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O |&1:1,3,4,16,21,22,24,25,27,r|
+ C1([C@H](O)[C@H]([C@H](OC2C=CC([N+]([O-])=O)=CC=2)O[C@@H]1CO)O)O[C@@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O |&1:1,3,4,16,21,22,24,25,27,r,wU:0.0,wD:0.21|
- C1([H])([C@]([H])(O[H])[C@]([H])([C@]([H])(OC2C([H])=C([H])C([N+]([O-])=O)=C([H])C=2[H])O[C@]1([H])C([H])([H])O[H])O[H])O[C@]1([H])[C@]([H])(O[H])[C@]([H])([C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O1)O[H] |&1:2,6,8,25,35,37,41,43,47,r|
+ C1([H])([C@]([H])(O[H])[C@]([H])([C@]([H])(OC2C([H])=C([H])C([N+]([O-])=O)=C([H])C=2[H])O[C@]1([H])C([H])([H])O[H])O[H])O[C@]1([H])[C@]([H])(O[H])[C@]([H])([C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O1)O[H] |&1:2,6,8,25,35,37,41,43,47,r,wU:0.1,wD:0.35|
- C1([C@H](O)[C@H]([C@H](OC2C=CC([N+]([O-])=O)=CC=2)O[C@@H]1CO)O)O[C@@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O |&1:1,3,4,16,21,22,24,25,27,r|
+ C1([C@H](O)[C@H]([C@H](OC2C=CC([N+]([O-])=O)=CC=2)O[C@@H]1CO)O)O[C@@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O |&1:1,3,4,16,21,22,24,25,27,r,wU:0.0,wD:0.21|
Check failure on line 1 in api\c\tests\unit\tests\basic.cpp
github-actions / windows-x86_64-java_test_report
basic.stereocenters
[FAILED]
Raw output
Diff:
- 261: C1([C@H](O)[C@H]([C@H](OC2C=CC([N+]([O-])=O)=CC=2)O[C@@H]1CO)O)O[C@@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O |&1:1,3,4,16,21,22,24,25,27,r|
+ 261: C1([C@H](O)[C@H]([C@H](OC2C=CC([N+]([O-])=O)=CC=2)O[C@@H]1CO)O)O[C@@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O |&1:1,3,4,16,21,22,24,25,27,r,wU:0.0,wD:0.21|
Check failure on line 1 in exact
github-actions / windows-x86_64-java_test_report
exact.reload
[ERROR]
Raw output
Error:
Traceback (most recent call last):
File "api/tests/integration/test.py", line 356, in run_test_module
runpy.run_path(module_filename, run_name="__main__")
File "D:\a\Indigo\Indigo\jython.jar\Lib\runpy$py.class", line 240, in run_path
return _run_module_code(code, init_globals, run_name, path_name)
File "D:\a\Indigo\Indigo\jython.jar\Lib\runpy$py.class", line 81, in _run_module_code
_run_code(code, mod_globals, init_globals,
File "D:\a\Indigo\Indigo\jython.jar\Lib\runpy$py.class", line 72, in _run_code
exec code in run_globals
File "D:\a\Indigo\Indigo\api\tests\integration\tests\exact\reload.py", line 59, in <module>
testMol(item)
File "D:\a\Indigo\Indigo\api\tests\integration\tests\exact\reload.py", line 59, in <module>
testMol(item)
File "D:\a\Indigo\Indigo\api\tests\integration\tests\exact\reload.py", line 43, in testMol
msg = (
TypeError: not enough arguments for format string
Check failure on line 1 in api\c\tests\unit\tests\inchi.cpp
github-actions / windows-x86_64-java_test_report
inchi.compare
[FAILED]
Raw output
Diff:
- Smiles1: O[C@@H]1[C@@]2([H])C(N[C@@H]([C@@H](C[C@@H](C(N[C@@]([H])([C@@H](C)O)C(N3C[C@@H](CC3([H])C(N[C@@]([H])([C@@H]([C@H](C3C=CC(=CC=3)O)O)O)C(N[C@@]([H])([C@@H](C)O)C(N2C[C@@H]1C)=O)=O)=O)O)=O)=O)NC(C1C=CC(C2C=CC(C3C=CC(=CC=3)OCCCCC)=CC=2)=CC=1)=O)O)O)=O
+ Smiles1: O[C@@H]1[C@@]2([H])C(N[C@@H]([C@@H](C[C@@H](C(N[C@@]([H])([C@@H](C)O)C(N3C[C@@H](CC3([H])C(N[C@@]([H])([C@@H]([C@H](C3C=CC(=CC=3)O)O)O)C(N[C@@]([H])([C@@H](C)O)C(N2C[C@@H]1C)=O)=O)=O)O)=O)=O)NC(C1C=CC(C2C=CC(C3C=CC(=CC=3)OCCCCC)=CC=2)=CC=1)=O)O)O)=O |wD:22.23|
Check failure on line 1 in api\tests\integration\ref\rpe\rpe.py.out
github-actions / windows-x86_64-java_test_report
rpe.transform_basic
[FAILED]
Raw output
Diff:
- Br.CC(N1([C@@H]2CC[C@H]1C[C@@H](OC(C(C1=CC=CC=C1)CO)=O)C2)C)C
+ Br.CC(N1([C@@H]2CC[C@H]1C[C@@H](OC(C(C1=CC=CC=C1)CO)=O)C2)C)C |wU:3.24|
- Br.CC(N1([C@@H]2CC[C@H]1C[C@@H](OC(C(C1=CC=CC=C1)CO)=O)C2)C)C
+ Br.CC(N1([C@@H]2CC[C@H]1C[C@@H](OC(C(C1=CC=CC=C1)CO)=O)C2)C)C |wU:3.24|
Check failure on line 1 in api\tests\integration\tests\basic\molecules\stereo.mol
github-actions / windows-x86_64-java_test_report
stereo.bidirectional
[FAILED]
Raw output
Diff:
- 07.mol C1CCC(C2C=CC(N([H])C2=O)=O)O1
+ 07.mol C1CCC(C2C=CC(N([H])C2=O)=O)O1 |wU:3.2,wD:3.3|
- 10.mol C1CCC(C)(C2C=CC(N([H])C2=O)=O)O1
+ 10.mol C1CCC(C)(C2C=CC(N([H])C2=O)=O)O1 |wD:3.3,3.4|
- 16.mol C1CC[C@@](C)(C2(C)C=CC(N([H])C2=O)=O)O1 |&1:3,r|
+ 16.mol C1CC[C@@](C)(C2(C)C=CC(N([H])C2=O)=O)O1 |&1:3,r,wU:5.4,5.5|
- 17.mol C1CCC(C)([C@]2(C)C=CC(N([H])C2=O)=O)O1 |&1:5,r|
+ 17.mol C1CCC(C)([C@]2(C)C=CC(N([H])C2=O)=O)O1 |&1:5,r,wU:3.3,3.4|
- test.mol C(C)(O)N
+ test.mol C(C)(O)N |wU:0.1,wD:0.2|
- test2.mol C1(CCCO1)N
+ test2.mol C1(CCCO1)N |wU:0.4,wD:0.5|