Paolo,
Thank you for your rapid reply. It's a great suggestion, we are getting
somewhere. I ran the first Python test with the "-V" (verbose?) option and, as
you can see from the output below, Python is having a problem finding the rdkit
module. Do you have any suggestions on how to fix this? Thank you so much.
Earl Higgins
$ RDBASE=~/conda-rdkit/rdkit ctest -I 2,2 -V
UpdateCTestConfiguration from
:/home/deep/conda-rdkit/rdkit/build/DartConfiguration.tcl
Parse Config file:/home/deep/conda-rdkit/rdkit/build/DartConfiguration.tcl
Add coverage exclude regular expressions.
SetCTestConfiguration:CMakeCommand:/home/deep/anaconda3/bin/cmake
UpdateCTestConfiguration from
:/home/deep/conda-rdkit/rdkit/build/DartConfiguration.tcl
Parse Config file:/home/deep/conda-rdkit/rdkit/build/DartConfiguration.tcl
Test project /home/deep/conda-rdkit/rdkit/build
Constructing a list of tests
Done constructing a list of tests
Updating test list for fixtures
Added 0 tests to meet fixture requirements
Checking test dependency graph...
Checking test dependency graph end
test 2
Start 2: pyCoordGen
2: Test command: /home/deep/anaconda3/bin/python
"/home/deep/conda-rdkit/rdkit/External/CoordGen/Wrap/testCoordGen.py"
2: Test timeout computed to be: 1500
2: Traceback (most recent call last):
2: File
"/home/deep/conda-rdkit/rdkit/External/CoordGen/Wrap/testCoordGen.py", line 13,
in <module>
2: from rdkit.Chem import rdCoordGen, rdMolAlign
2: ModuleNotFoundError: No module named 'rdkit'
1/1 Test #2: pyCoordGen .......................***Failed 0.07 sec
0% tests passed, 1 tests failed out of 1
Total Test time (real) = 0.09 sec
The following tests FAILED:
2 - pyCoordGen (Failed)
Errors while running CTest
From: Paolo Tosco <paolo.tosco.m...@gmail.com>
Dear Earl,
given that all Python tests are failing my guess is that you might be running
the tests with a Python interpreter different from the one you have built RDKit
against. Re-run one of the failing tests with -V
ctest -I 2,2 -V
to get some more information.
Cheers,
p.
On 13/03/2020 15:56, Earl Higgins wrote:
I am new to RDKit, and my goal is to be able to build it from source ... and
I'm surprised at 87/165 test case failures right out of the box ... Any
guidance anyone could offer in this area would be most appreciated. Thank you
in advance...
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