Subject: Announcement: Online SMILES Generator - NEW VERSION

From: "M. Nicklaus" <[email-masked]>
Date: Mon, 29 Apr 2002 17:03:33 -0400

A new, expanded version of the Online SMILES Translator service is
available on both servers of the Erlangen/Bethesda Data and Online
Services.  This service is primarily designed to allow Unique SMILES
(USMILES) string generation from a variety of input formats and methods:
- Direct drawing of a structure in the Java Molecular Editor
- Cut-and-past of an existing SMILES string
- Submission of single- and multiple-structure files in SDF, PDB, MOL,
SMILES (.txt) format (in fact, any input format CACTVS understands).

Instead of USMILES, you can also specify SDF, PDB or MOL as the output
format for the conversion.

Please note that the Unique SMILES definition used in our service is the
one published by Daylight in 1989, which is the only one currently publicly
available as far as we know.  (D. Weininger, A. Weininger, and J.L.
Weininger, SMILES. 2. Algorithm for Generation of Unique SMILES Notation,
J. Chem. Inf. Comput. Sci. 1989, 29, 97-101.)  Dave Weininger promised us to
post the current USMILES definition on Daylight's web site.  When this happens,
we'll have a look at updating our algorithms.

The URLs of the German and U.S. servers are, respectively:
http://www2.chemie.uni-erlangen.de/services/translate/
http://cactus.nci.nih.gov/services/translate/

Please read the service's Help text for user instructions and some additional
information.

Thank goes to Frank Oellien of the Computer Chemistry Center, University
of Erlangen-Nuremberg, Germany, for implementing this service.

For feedback and bug reports, please e-mail to:
Frank Oellien <[email-masked]>  and/or
Marc Nicklaus <[email-masked]>.

As always, other services that you may find useful are available on our servers
at the following URLs:
http://www2.chemie.uni-erlangen.de/services/
http://cactus.nci.nih.gov

Enjoy!

Marc

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 Marc C. Nicklaus, Ph.D.                 NIH/NCI at Frederick
 E-mail: [email-masked]               Bldg 376, Rm 207
 Phone:  (301) 846-5903                  376 Boyles Street
 Fax:    (301) 846-6033                  FREDERICK, MD 21702      USA
          Head, Computer-Aided Drug Design MiniCore Facility
     Laboratory of Medicinal Chemistry, Center for Cancer Research,
 National Cancer Institute at Frederick, National Institutes of Health
       http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm
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