Hi All,
I've recently been writing some code to automatically write GAMESS input files
for me. As these files require a point group it would be advantageous to
determine this automatically from a geometry. Unfortunately I'm having some
difficulty accessing the OBPointGroup class with the python bindings. I'm not
sure if this is a problem with how i'm trying to access the class or a bug in
the python bindings. I would greatly appreciate any help or advise you can
offer.
<---snip--->
ed@debian:~$ python --version
Python 2.7.2+
ed@debian:~$ obabel -V
Open Babel 2.3.1 -- Nov 15 2011 -- 05:13:12
<---snip--->
#!/usr/bin/python
import openbabel
obConversion = openbabel.OBConversion()
obConversion.SetInAndOutFormats("smi", "mdl")
mol = openbabel.OBMol()
obConversion.ReadString(mol, "C1=CC=CS1")
obSym = openbabel.OBPointGroup()
obSym.setup(mol)
print obSym.IdentifyPointGroup()
<---snip--->
Traceback (most recent call last):
File "./test.py", line 11, in <module>
obSym = openbabel.OBPointGroup()
AttributeError: 'module' object has no attribute 'OBPointGroup'
<---snip--->
Yours
Ed Holland
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