Dear all,
I am trying to install openbabel to run the Optimize plugin in Pymol (
http://www.pymolwiki.org/index.php/Optimize).
I installed the OpenBabelGUI 2.3.2
I am using python 2.7 (Anaconda) with a 64 bit computer, so I I installed
openbabel-1.8.4-cp27-none-win_amd64.whl, and the python bindings.
It seems to work: I can follow the command lines here:
and it works - e.g. these
>>> import pybel
>>> mol = pybel.readstring("smi", "CC(=O)Br")
>>> mol.make3D()
>>> print(mol.write("sdf"))
give the expected output.
However when I run pymol and try to use Optimize, I get the following error
message:
---------------------------------------------------------------
Error: 1
<type 'exceptions.NameError'> Exception in Tk callback
Function: <function set_conf_search at 0x0000000009CB02E8> (type: <type
'function'>)
Args: ()
Traceback (innermost last):
File "C:\Program Files\PyMOL\\PyMOL/modules\Pmw\Pmw_1_2\lib\PmwBase.py",
line 1747, in __call__
return apply(self.func, args)
File "C:\Users\Thomas\AppData\Roaming\pymol\startup\optimize.py", line
52, in set_conf_search
conf_search(selection, forcefield, conf_method, nsteps1, conformers,
lowest_conf)
File "C:\Users\Thomas\AppData\Roaming\pymol\startup\optimize.py", line
266, in conf_search
obconversion = ob.OBConversion()
<type 'exceptions.NameError'>: global name 'ob' is not defined
----------------------------------------------------------------
I am assuming (...) that this is because pymol does not know where to find
openbabel. How can I change that??
In the openbabel directory, there is a file called babelconfig.h;
containing these two lines:
/* Where the data files are located */
#define BABEL_DATADIR "C:/Program Files/openbabel/share/openbabel"
while the data folder is actually elsewhere:
C:\Users\Thomas\Anaconda2\Lib\site-packages\openbabel
if I try to change the babelconfig.h file to
/* Where the data files are located */
#define BABEL_DATADIR
"C:\Users\Thomas\Anaconda2\Lib\site-packages\openbabel"...
nothing changes...
many thanks for your help!
Thomas
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