I am new to RDKit, and my goal is to be able to build it from source under Ubuntu 18.04.4 LTS running in a VM using Oracle VirtualBox (host Windows 10). I need to be able to build from source because, as a developer, I am on a team which is looking at making some enhancements to the MOL file load support, possibly adding support for Opensmiles as a distinct dialect of SMILES.
So, following the Linux/Python 3 instructions at https://www.rdkit.org/docs/Install.html#how-to-build-from-source-with-conda , I am able to download and install everything fine until I get to the step to run ctest. I get: $ ctest CMake Error at /home/deep/conda-rdkit/rdkit/build/CTestCustom.ctest:3 (MESSAGE): Please set your RDBASE env variable before running the tests. Problem reading custom configuration: /home/deep/conda-rdkit/rdkit/build/CTestCustom.ctest Test project /home/deep/conda-rdkit/rdkit/build No tests were found!!! $ So I run: $ RDBASE=~/conda-rdkit/rdkit ctest When I do that, I get: $ RDBASE=~/conda-rdkit/rdkit ctest Test project /home/deep/conda-rdkit/rdkit/build Start 1: testCoordGen 1/165 Test #1: testCoordGen ........................... Passed 0.37 sec Start 2: pyCoordGen 2/165 Test #2: pyCoordGen .............................***Failed 0.05 sec Start 3: testDict 3/165 Test #3: testDict ............................... Passed 0.63 sec Start 4: testRDValue 4/165 Test #4: testRDValue ............................ Passed 0.00 sec Start 5: testDataStructs 5/165 Test #5: testDataStructs ........................ Passed 0.01 sec Start 6: testFPB 6/165 Test #6: testFPB ................................ Passed 0.01 sec Start 7: testMultiFPB 7/165 Test #7: testMultiFPB ........................... Passed 0.04 sec Start 8: pyBV 8/165 Test #8: pyBV ...................................***Failed 0.05 sec Start 9: pyDiscreteValueVect 9/165 Test #9: pyDiscreteValueVect ....................***Failed 0.09 sec Start 10: pySparseIntVect 10/165 Test #10: pySparseIntVect ........................***Failed 0.06 sec Start 11: pyFPB 11/165 Test #11: pyFPB ..................................***Failed 0.05 sec Start 12: testTransforms 12/165 Test #12: testTransforms ......................... Passed 0.01 sec Start 13: testGrid 13/165 Test #13: testGrid ............................... Passed 0.04 sec Start 14: geometryTestsCatch (Lines omitted) 161/165 Test #161: pythonTestDirDbase .....................***Failed 0.03 sec Start 162: pythonTestDirSimDivFilters 162/165 Test #162: pythonTestDirSimDivFilters .............***Failed 0.04 sec Start 163: pythonTestDirVLib 163/165 Test #163: pythonTestDirVLib ......................***Failed 0.04 sec Start 164: pythonTestDirChem 164/165 Test #164: pythonTestDirChem ......................***Failed 0.06 sec Start 165: pythonTestSping 165/165 Test #165: pythonTestSping ........................***Failed 0.03 sec 47% tests passed, 87 tests failed out of 165 Total Test time (real) = 48.62 sec The following tests FAILED: 2 - pyCoordGen (Failed) 8 - pyBV (Failed) 9 - pyDiscreteValueVect (Failed) 10 - pySparseIntVect (Failed) 11 - pyFPB (Failed) 15 - testPyGeometry (Failed) 19 - pyAlignment (Failed) 22 - testMMFFForceField (Child aborted) 23 - pyForceFieldConstraints (Failed) 25 - pyDistGeom (Failed) 28 - graphmolqueryTest (Child aborted) 29 - graphmolMolOpsTest (Child aborted) 31 - graphmoltestPickler (Child aborted) 34 - hanoiTest (Child aborted) (Lines omitted) 157 - pyFeatures (Failed) 158 - pythonTestDbCLI (Failed) 159 - pythonTestDirML (Failed) 160 - pythonTestDirDataStructs (Failed) 161 - pythonTestDirDbase (Failed) 162 - pythonTestDirSimDivFilters (Failed) 163 - pythonTestDirVLib (Failed) 164 - pythonTestDirChem (Failed) 165 - pythonTestSping (Failed) Errors while running CTest $ My impression is RDKit is quite robust, well tested and portable and I'm surprised at 87/165 test case failures right out of the box. I'm very comfortable with the UNIX environment, bash command line, makefiles, compiling and linking C and C++ software, so I don't think I'm making any silly newbie mistakes. Perhaps it's my unfamiliarity with Anaconda, cmake and specifically the ctest utility, but it is unclear to me how I can get further information about the cause of each of the 87 test case failures. Do I need to connect with the my.CDash.org server in order to be able to view the results, or are they available in some local log file somewhere? Has anyone else experienced this, and if so were you able to correct or fix the test case failures? I have searched through the archives of this discussion list, but not found anything helpful, but that could also be because I'm unsure for what terms to search. Any guidance anyone could offer in this area would be most appreciated. Thank you in advance. 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