Subject: cactvs csed script request

From: Nathan Haigh <n.haigh)at(sheffield.ac.uk>
Date: Tue, 14 Jun 2005 16:35:29 +0100

Hi,

im a bioinformatician working on a metabolomics project. I'm trying to 
get to grips with representing moleules as smiles for use in a database. 
I want to be able to convert smiles to unique smiles and have downloaded 
and installed cactvs.

Does anyone have a script that can do this conversion from the command line?

Thanks
Nathan

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From: George Vacek <vacek)at(eyesopen.com>
Date: Tue, 14 Jun 2005 12:48:55 -0600

OEChem can create cannonical smiles, among numerous other tasks, and 
there is an example script for this particular task (cansmi.py).

Most academics qualify to use our software at no charge (and with no 
support).  For more information on our philosophy concerning academics, 
please read http://www.eyesopen.com/business/licensing/commercial.html 
http://www.eyesopen.com/support/misc/letter_to_academics.html

For details of the non-commercial licensing terms, and to apply, please 
read the terms at http://www.eyesopen.com/forms/academic_license_app.php 
If you agree to the terms and wish to apply for an academic license, 
please select the appropriate button and then fill in the form that 
should automatically appear.

Regards,
George Vacek

VP, Business
OpenEye Scientific Software
vacek)at(eyesopen.com
505.473.7385

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