Subject: Re: CCL:Two Questions about finding code

From: Rajarshi Guha <rxg218!at!psu.edu>
Date: Fri, 01 Jul 2005 13:44:57 -0400

On Fri, 2005-07-01 at 11:00 -0400, Andrew D. Fant wrote:
> Good Morning all,
> 
> I have two questions about source code I am looking for and would
> appreciate any help that anyone can offer.
> 
> 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, though I would settle for anything that I don't actually
> have to pay for.  Fortran or Python would be easiest for me to read, but
> I am not fussy.  This is just for a personal project of mine where I
> would rather borrow code for the descriptors that has already been
> tested to some degree than roll my own from scratch

The CDK (http://almost.cubic.uni-koeln.de/cdk/) has a number of
descriptor routines - the list is not complete by any means, but more
are being added.

You can find example code to calculate descriptors using the CDK at
http://blue.chem.psu.edu/~rajarshi/code/java/#desc

JOELib (http://www-ra.informatik.uni-tuebingen.de/software/joelib/) also
has quite a comprehensive collcetion of descriptor routines

HTH,

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