On Fri, Sep 15, 2017 at 1:37 PM, Loris Bennett <loris.benn...@fu-berlin.de>

> When I did
>   make test
> some of the tests failed:
>   61% tests passed, 46 tests failed out of 117
> but most of the failures seemed to have been caused by
>   ImportError: No module named rdkit

Yeah, this is because you'd need to also setup the RDBASE, PYTHONPATH, and
LD_LIBRARY_PATH variables for the account that's running ctest.

> However, if I set up the user environment (we use modules:
> http://modules.sourceforge.net/), I can import 'rdkit' without any
> problem, so there must just be something I need to tweak before running
> the tests.  Thus, apart from the outstanding 46 tests, I think I'm done.
Excellent. I'm glad to hear it. I hope things end up working now for your

If you have some time next Wed./Thurs. you should swing by the UGM during
one of the breaks and say hi. :-)

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