Subject: RE: smiles to sdf converter

From: "Stradella, Omar" <Omar.Stradella)at(mpi.com>
Date: Wed, 1 Dec 2004 16:38:17 -0500

CORINA <http://www2.ccc.uni-erlangen.de/software/corina/>  will generate
a 3D SD file from SMILES directly. There's a service, available on the
web, that allow you to use CORINA in that way:

http://cactus.nci.nih.gov/services/translate

Omar

_______________________

Omar Stradella

Computational Chemistry

Millennium Pharmaceuticals

40 Landsdowne St

Cambridge, MA 02139

stradella)at(mpi.com

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request)at(ccl.net] On
Behalf Of Eric Bennett
Sent: Wednesday, December 01, 2004 2:09 PM
To: CHEMISTRY)at(ccl.net
Cc: Jiri Krechl
Subject: CCL:smiles to sdf converter

Jiri Krechl wrote:

>I am looking for a smiles to sdf converter able to run on PC/Win.
Apparently

>Babel might be the solution but the last version I could found for DOS

>environment (babel16) does not seem to support smiles among otherwise
wide

>variety of input/output formats.

There is a more recent precompiled Windows version of Open Babel 

(successor to Babel) here:

http://cml.sourceforge.net/new/

OpenBabel sort of supports SMILES but according to the docs it sets all 

the atom coordinates to zero instead of trying to build a reasonable 3D 

geometry, so it may or may not fit your needs.

-- 

Eric Bennett, Center for Drug Design, U of Minnesota

 

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