Subject: Re: CCL:SMILES

From: Christoph Steinbeck <[email-masked]>
Date: Wed, 12 Feb 2003 11:38:44 +0100

Robert Sbaglia wrote:
> Hi,
> 
> Was wondering if anyone had any tips for converting from SMILE format to
> mol or mol2 format?

Try our open-source java package "The Chemistry Development Kit (CDK)".
The software is available from http://cdk.sf.net

An article about the software library has just appeared in the ASAP 
section of the Journal of Chemical Information and Computer Sciences
(http://pubs.acs.org/cgi-bin/asap.cgi/jcisd8/asap/pdf/ci025584y.pdf)

Note that this is a chemoinformatics toolkit, not a ready-to-use file 
conversion application (although there is a demo file conversion app 
included in the tests section).

Feel free to contact the developers mailing list [email-masked] 
with questions.

Cheers,

Christoph Steinbeck

-- 
Dr. Christoph Steinbeck (e-mail: [email-masked])
Groupleader Junior Research Group for Applied Bioinformatics
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
Zülpicher Str. 47, 50674 Cologne
Tel: +49(0)221-470-7426   Fax: +49 (0) 221-470-5092

What is man but that lofty spirit - that sense of enterprise.
... Kirk, "I, Mudd," stardate 4513.3..