Hi Greg,
> Try: ctest -V -R DbCLI
> that should run the test in Verbose mode so that you can see the failures.
Thanks - I have pasted the output below - looks like a file access issue (but I
don't know why...).
Kind regards
James
C:\RDKit\build>ctest -V -R DbCLI
UpdateCTestConfiguration from :C:/RDKit/build/DartConfiguration.tcl
UpdateCTestConfiguration from :C:/RDKit/build/DartConfiguration.tcl
Test project C:/RDKit/build
Constructing a list of tests
Done constructing a list of tests
Checking test dependency graph...
Checking test dependency graph end
test 76
Start 76: pythonTestDbCLI
76: Test command: C:\Python27\python.exe "C:/RDKit/Projects/test_list.py"
"--testDir" "C:/RDKit/Projects"
76: Test timeout computed to be: 9.99988e+006
76: [10:13:51] INFO: Reading molecules and constructing molecular database.
76: [10:13:51] INFO: Generating molecular database in file
testData/bzr\Compounds.sqlt
76: [10:13:51] INFO: Processing 10 molecules
76: [10:13:51] INFO: Generating fingerprints and descriptors:
76: [10:13:51] INFO: Finished.
76: [10:13:52] INFO: Reading molecules and constructing molecular database.
76: [10:13:52] INFO: Generating molecular database in file
testData/bzr\Compounds.sqlt
76: [10:13:52] INFO: Processing 163 molecules
76: [10:13:53] INFO: done 100
76: [10:13:53] INFO: Generating fingerprints and descriptors:
76: [10:14:02] INFO: Finished.
76: [10:14:02] INFO: Reading query molecules and generating fingerprints
76: [10:14:03] INFO: Finding Neighbors
76: [10:14:04] INFO: The search took 0.6 seconds
76: [10:14:04] INFO: Creating output
76: [10:14:04] INFO: Done!
76: [10:14:05] INFO: Reading query molecules and generating fingerprints
76: [10:14:05] INFO: Finding Neighbors
76: [10:14:05] INFO: The search took 0.3 seconds
76: [10:14:05] INFO: Creating output
76: [10:14:05] INFO: Done!
76: [10:14:06] INFO: Reading query molecules and generating fingerprints
76: [10:14:06] INFO: Finding Neighbors
76: [10:14:06] INFO: The search took 0.1 seconds
76: [10:14:06] INFO: Creating output
76: [10:14:06] INFO: Done!
76: [10:14:07] INFO: Doing property query
76: [10:14:07] INFO: Found 30 molecules matching the query
76: [10:14:07] INFO: Creating output
76: [10:14:07] INFO: Done!
76: [10:14:08] INFO: Doing property query
76: [10:14:08] INFO: Found 30 molecules matching the query
76: [10:14:08] INFO: Creating output
76: [10:14:08] INFO: Done!
76: [10:14:08] INFO: Doing substructure query
76: [10:14:09] INFO: Fingerprint screenout rate: 112 of 163 (%68.71)
76: [10:14:09] INFO: Found 49 molecules matching the query
76: [10:14:09] INFO: Creating output
76: [10:14:09] INFO: Done!
76: [10:14:09] INFO: Doing substructure query
76: [10:14:09] INFO: Fingerprint screenout rate: 112 of 163 (%68.71)
76: [10:14:09] INFO: Found 49 molecules matching the query
76: [10:14:09] INFO: Creating output
76: [10:14:09] INFO: Done!
76: [10:14:10] INFO: Doing substructure query
76: [10:14:10] INFO: Found 114 molecules matching the query
76: [10:14:10] INFO: Creating output
76: [10:14:10] INFO: Done!
76: [10:14:11] INFO: Doing substructure query
76: [10:14:11] INFO: Fingerprint screenout rate: 23 of 30 (%76.67)
76: [10:14:11] INFO: Found 5 molecules matching the query
76: [10:14:11] INFO: Creating output
76: [10:14:11] INFO: Done!
76: [10:14:12] INFO: Doing substructure query
76: [10:14:12] INFO: Found 25 molecules matching the query
76: [10:14:12] INFO: Creating output
76: [10:14:12] INFO: Done!
76: [10:14:13] INFO: Reading query molecules and generating fingerprints
76: [10:14:18] INFO: Finding Neighbors
76: [10:14:19] INFO: The search took 0.9 seconds
76: [10:14:19] INFO: Creating output
76: [10:14:19] INFO: Done!
76: [10:14:20] INFO: Reading query molecules and generating fingerprints
76: [10:14:20] INFO: Finding Neighbors
76: [10:14:20] INFO: The search took 0.0 seconds
76: [10:14:20] INFO: Creating output
76: [10:14:20] INFO: Done!
76: [10:14:21] INFO: Reading molecules and constructing molecular database.
76: [10:14:21] INFO: Generating molecular database in file
testData/bzr\Compounds.sqlt
76: [10:14:21] INFO: Processing 10 molecules
76: [10:14:21] INFO: Generating fingerprints and descriptors:
76: [10:14:21] INFO: Finished.
76: [10:14:23] INFO: Reading molecules and constructing molecular database.
76: [10:14:23] INFO: Generating molecular database in file
testData/bzr\Compounds.sqlt
76: [10:14:23] INFO: Processing 10 molecules
76: [10:14:23] INFO: Generating fingerprints and descriptors:
76: [10:14:23] INFO: Finished.
76: .........Traceback (most recent call last):
76: File "CreateDb.py", line 460, in <module>
76: CreateDb(options,dataFilename)
76: File "CreateDb.py", line 214, in CreateDb
76: startAnew=not options.updateDb
76: File "C:\RDKit\rdkit\Chem\MolDb\Loader_sa.py", line 111, in LoadDb
76: os.unlink(dbName)
76: WindowsError: [Error 32] The process cannot access the file because it is
being used by another process: 'testData/bzr\\Compounds.sqlt'
76: [10:14:24] INFO: Reading molecules and constructing molecular database.
76: [10:14:24] INFO: Generating molecular database in file
testData/bzr\Compounds.sqlt
76: [10:14:24] INFO: Processing 10 molecules
76: [10:14:25] INFO: Guessing that mol format is 'sdf'. Use --molFormat
argument if this is wrong.
76: [10:14:25] INFO: Reading molecules and constructing molecular database.
76: [10:14:25] INFO: Generating molecular database in file
testData/bzr\Compounds.sqlt
76: [10:14:25] INFO: Processing 163 molecules
76: [10:14:25] INFO: done 100
76: [10:14:26] INFO: Generating fingerprints and descriptors:
76: [10:14:27] INFO: Finished.
76: [10:14:28] INFO: Reading query molecules and generating fingerprints
76: [10:14:28] INFO: Finding Neighbors
76: [10:14:28] INFO: The search took 0.3 seconds
76: [10:14:28] INFO: Creating output
76: [10:14:28] INFO: Done!
76: [10:14:30] INFO: Reading molecules and constructing molecular database.
76: [10:14:30] INFO: Generating molecular database in file
testData/bzr\Compounds.sqlt
76: [10:14:30] INFO: Processing 10 molecules
76: [10:14:30] INFO: Generating fingerprints and descriptors:
76: [10:14:30] INFO: Finished.
76: [10:14:31] INFO: Reading molecules and constructing molecular database.
76: [10:14:31] INFO: Generating molecular database in file
testData/bzr\Compounds.sqlt
76: [10:14:31] INFO: Processing 10 molecules
76: [10:14:32] INFO: Generating fingerprints and descriptors:
76: [10:14:32] INFO: Finished.
76: F..
76: ======================================================================
76: FAIL: test4CreateOptions (__main__.TestCase)
76: ----------------------------------------------------------------------
76: Traceback (most recent call last):
76: File "TestDbCLI.py", line 412, in test4CreateOptions
76: self.failIf(res)
76: AssertionError: 1 is not false
76:
76: ----------------------------------------------------------------------
76: Ran 12 tests in 42.907s
76:
76: FAILED (failures=1)
1/1 Test #76: pythonTestDbCLI ..................***Failed 43.55 sec
0% tests passed, 1 tests failed out of 1
Total Test time (real) = 43.77 sec
The following tests FAILED:
76 - pythonTestDbCLI (Failed)
Errors while running CTest
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