Subject: Re: CCL:Two Questions about finding code

From: Geoff Hutchison <grh25 +*+ cornell.edu>
Date: Fri, 1 Jul 2005 13:59:34 -0400

> 1)  Can anyone recommend a good source for code that can calculate
> various molecular descriptors (a la QSAR/QSPR use)?  Open Source would
> be really nice

Well, off the top of my head, I can think of several open source  
packages (part of the Blue Obelisk movement)
JOELib:http://www-ra.informatik.uni-tuebingen.de/software/joelib/
Octet:http://octetsource.net/
QSAR:http://qsar.sourceforge.net/

There's also the Chemical Descriptors Library (CDL) though I haven't  
checked it in a while:
CDL: http://cdelib.sourceforge.net/

> 2)   Has anyone got any knowledge of the python bindings for  
> openbabel?

Funny you should ask. Of course there is a mailing list for openbabel  
(openbabel-discuss @ lists.sourceforge.net) where there's been  
discussion about this in the past 6 weeks or so. There's even a new  
mailing list just for scripting language access to OpenBabel too.

Long story short. I've been working more on the core API and the C++  
code, but hacked up both Perl and Python wrappers. They do seem to  
work -- I'd be glad to continue the conversation off-list, since  
they're still development code and need testing. You have been warned.

Source for Open Babel can be found through the website (the Perl and  
Python bits are in the 2005-07-01 development snapshot):
http://openbabel.sourceforge.net/
http://sourceforge.net/projects/openbabel/

Cheers,
-Geoff

--
-Dr. Geoffrey Hutchison        <grh25 +*+ cornell.edu>
Cornell University, Department of Chemistry and Chemical Biology
Abruqa Group                http://abruna.chem.cornell.edu/