OK, I'm not using github version as I prefer to use stable versions but I'm
glad to hear it's resolved now.
Thanks a lot!
On Mon, Jul 22, 2013 at 9:15 PM, Greg Landrum <[email protected]>wrote:
>
>
>
> 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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