Dear Open Babel developers and community,
I'm currently trying to build a Python wheel for Open Babel 2.4.1
$ *module load openbabel python/2.7.13*
$ *module list*
Currently Loaded Modules:
1) nixpkgs/16.09 (S) 5) intel/2016.4 (t) 7) openmpi/2.1.1 (m)
2) icc/.2016.4.258 (H) 4) ifort/.2016.4.258 (H) 6) imkl/11.3.4.258
(math) 8) StdEnv/2016.4 (S)
3) gcccore/.5.4.0 (H)
9) eigen/3.3.2 (math) 11) openbabel/2.4.1 10) boost/1.60.0 (t) 12)
python/2.7.13 (t)
$ *echo CCCC | obabel -i smi -o cml -*
<?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema";>
<atomArray>
<atom id="a1" elementType="C"/>
<atom id="a2" elementType="C"/>
<atom id="a3" elementType="C"/>
<atom id="a4" elementType="C"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a3 a4" order="1"/>
</bondArray>
</molecule>
1 molecule converted
$ *virtualenv babel*
New python executable in /home/stuekero/openbabel_test/babel/bin/python2.7
Also creating executable in /home/stuekero/openbabel_test/babel/bin/python
Installing setuptools, pip, wheel...done.
$ *source babel/bin/activate*
(babel)$ *pip --no-cache-dir install openbabel*
Collecting openbabel
Downloading openbabel-2.4.1.tar.gz (74kB)
100% |####################| 81kB 6.5MB/s
Installing collected packages: openbabel
Running setup.py install for openbabel ... done
Successfully installed openbabel-2.4.1
(babel)$ *python test_openbabel.py*
Traceback (most recent call last):
File "test_openbabel.py", line 4, in <module>
mymol = readstring("smi", "CCCC")
File
"/home/stuekero/openbabel_test/babel/lib/python2.7/site-packages/pybel.py",
line 199, in readstring
raise ValueError("%s is not a recognised Open Babel format" % format)
ValueError: smi is not a recognised Open Babel format
(babel)$ *echo $BABEL_LIBDIR *
/cvmfs/
soft.computecanada.ca/easybuild/software/2017/avx2/Compiler/intel2016.4/openbabel/2.4.1/lib/openbabel/2.4.1
(babel)$ *echo $BABEL_DATADIR *
/cvmfs/
soft.computecanada.ca/easybuild/software/2017/avx2/Compiler/intel2016.4/openbabel/2.4.1/share/openbabel/2.4.1
(babel)$ *python -c "from pybel import * ; print 'smi' in informats "*
True
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
