openbabel error when running FESetup

[inaki morao]

Hi colleagues

I just install FESetup without warnings using the installer package and I followed the default recommendations.

However, when I tried to test it by typing "FESetup -h "

I got an error related to openbabel (see below) which is part of the 3rd-party software included.

I tried to search for this error in this group but I looks like nobody has reported this before!

Sorry for the spam but any thoughts are more than welcome!

Thank you

Inaki 

[imorao@uk-abi-smod40 bin]$ ./FESetup -h
Traceback (most recent call last):
  File "/home/UK/imorao/SIRE/FESetup1.2.1/FESetup64/bin/dGprep.py", line 66, in <module>
    from FESetup import mutate
  File "/home/UK/imorao/SIRE/FESetup1.2.1/FESetup64/lib/python2.7/site-packages/FESetup/mutate/__init__.py", line 9, in <module>
    from FESetup.mutate.util import *
  File "/home/UK/imorao/SIRE/FESetup1.2.1/FESetup64/lib/python2.7/site-packages/FESetup/mutate/util.py", line 37, in <module>
    import openbabel as ob
  File "build/bdist.linux-x86_64/egg/openbabel.py", line 28, in <module>
    except ImportError:
  File "build/bdist.linux-x86_64/egg/openbabel.py", line 20, in swig_import_helper
    from new import instancemethod as new_instancemethod
  File "build/bdist.linux-x86_64/egg/_openbabel.py", line 7, in <module>
  File "build/bdist.linux-x86_64/egg/_openbabel.py", line 6, in __bootstrap__
ImportError: /home/UK/imorao/.python-eggs/openbabel-1.8.4-py2.7-linux-x86_64.egg-tmp/_openbabel.so: undefined symbol: _ZN9OpenBabel12OBConversion12SetOutFormatEPKc

Enter code here...

[Julien Michel]

Hi Inaki,

Sorry for the slow reply, it's been very busy lately.
It looks like your error is due to another version of openbabel being
installed in /home/UK/imorao/.python-eggs/
Normally this shouldn't happen because FESetup configures $PYTHONPATH
to points to its own lib folder.
Could you check

/home/UK/imorao/SIRE/FESetup1.2/FESetup64/bin/FESetup

insert

echo $PYTHONPATH

just after the line

export PYTHONPATH

and run again

FESetup

and post the output ?

Also until FESetup is folded in BioSimSpace it is better to use the
current FESetup website for posts:

https://ccpforge.cse.rl.ac.uk/gf/project/ccpbiosim/forum/?action=ForumBrowse&forum_id=1390

Can you please continue the discussion about FESetup related issues in
that forum?

Thanks,

Julien
--------------------------------------------------------------
Dr. Julien Michel,
Royal Society University Research Fellow
Room 263, School of Chemistry
Joseph Black Building, University of Edinburgh
David Brewster Road
Edinburgh
EH9 3FJ
United Kingdom
phone: +44 (0)131 650 4797
http://www.julienmichel.net/
-------------------------------------------------------------
--------------------------------------------------------------
Dr. Julien Michel,
Royal Society University Research Fellow
Room 263
School of Chemistry
University of Edinburgh
West Mains Road
Edinburgh, EH9 3JJ
United Kingdom
phone: +44 (0)131 650 4797
http://www.julienmichel.net/
-------------------------------------------------------------

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