Subject: SMILES

From: Robert Sbaglia <[email-masked]>
Date: Mon, 10 Feb 2003 12:53:26 +0100 (CET)

Hi,

Was wondering if anyone had any tips for converting from SMILE format to
mol or mol2 format?

Thanks,

Rob Sbaglia
CERM
University of Florence

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From: "M. Nicklaus" <[email-masked]>
Date: Mon, 10 Feb 2003 09:18:01 -0500

> Was wondering if anyone had any tips for converting from SMILE format to

Check out our Online SMILES Translator service at
http://cactus.nci.nih.gov/services/translate/

Marc

------------------------------------------------------------------------
 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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From: Jamie Platts <[email-masked]>
Date: Mon, 10 Feb 2003 16:15:38 +0000 (GMT)

Hi Robert - we've found that Gasteiger's CORINA program works well,
generating good 3D structures from SMILES strings and outputting in mol/SD
format. Take a look at

http://www2.chemie.uni-erlangen.de/software/corina/index.html

  Cheers,

  Jamie

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