On Mon, Jul 22, 2013 at 1:34 PM, Michał Nowotka <[email protected]> wrote:
> ctest -V -R pyAlignment gives me:
>
> ImportError: numpy.core.multiarray failed to import
> Traceback (most recent call last):
> File
> "/net/isilonP/public/rw/homes/cbl_adm/RDKit_2012_09_1/Code/Numerics/Alignment/Wrap/testAlignment.py",
> line 3, in <module>
> import rdkit.Numerics.rdAlignment as rdAlg
> File
> "/net/isilonP/public/rw/homes/cbl_adm/RDKit_2012_09_1/rdkit/Numerics/__init__.py",
> line 4, in <module>
> import rdAlignment as Alignment
> ImportError: numpy.core.multiarray failed to import
> -- Process completed
> ***Failed
>
> But using my virtualenv python I can import it:
>
> (chembl_webservices)[cbl_adm@ves-ebi-56 RDKit_2012_09_1]$ RDBASE=$PWD
> PYTHONPATH=$PWD LD_LIBRARY_PATH=$PWD/lib python
> Python 2.7.5 (default, May 24 2013, 11:10:16)
> [GCC 4.4.7 20120313 (Red Hat 4.4.7-3)] on linux2
> Type "help", "copyright", "credits" or "license" for more information.
> >>> import numpy.core.multiarray
> >>>
>
>
Ah, ok, so it was the lack of numpy in your environment, which virtualenv
solves.
> I can say even more - I'm able to generate valid image from smiles using
> my virtualenv python:
>
> (chembl_webservices)[cbl_adm@ves-ebi-56 RDKit_2012_09_1]$ RDBASE=$PWD
> PYTHONPATH=$PWD LD_LIBRARY_PATH=$PWD/lib python
> Python 2.7.5 (default, May 24 2013, 11:10:16)
> [GCC 4.4.7 20120313 (Red Hat 4.4.7-3)] on linux2
> Type "help", "copyright", "credits" or "license" for more information.
> >>> from rdkit import Chem
> >>> from rdkit.Chem import Draw
> >>> m = Chem.MolFromSmiles('Cc1ccccc1')
> >>> Draw.MolToFile(m,'mol.png')
>
> But I had to change:
> import Image, ImageFont, ImageDraw
> to:
> from PIL import Image, ImageFont, ImageDraw
> as described here (I vote for resolving this issue as soon as possible :)
> ):
> https://github.com/rdkit/rdkit/issues/53
>
hmm, that issue should be resolved (if you're using the github version or
the beta of the new release). If you are still encountering problems using
one of those versions, I'd be interested to know where the problems are so
that I can get them cleared up.
-greg
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