From chemistry-request(+ at +)ccl.net Thu Dec  2 02:08:40 2004
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Date: Thu, 02 Dec 2004 08:23:17 +0100
From: Ferenc Csizmadia <fcsiz:at:chemaxon.com>
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To: CHEMISTRY:at:ccl.net
Subject: Re: CCL:smiles to sdf converter
References: <Pine.LNX.4.58.0412011813420.835 /at\Moon>
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Jiri,

Check out MolConverter: http://www.chemaxon.com/marvin/doc/user/molconvert.html
You can generate 2D or even very good quality 3D coordinates to your structures using this tool.

Examples:
Generating 2D SDF:
molconvert sdf -2 input.smiles >output.sdf

Generating 3D SDF:
molconvert sdf -3 input.smiles >output.sdf

To access MolConverter you need to download the Marvin Beans package (http://www.chemaxon.com/products.html#Marvin), which also includes a structure editor and a structure viewer.

MolConverter is free if you don't build it into an application.

Best regards,
Ferenc

>---------- Forwarded message ----------
>Date: Wed, 1 Dec 2004 16:57:00 +0100
>From: Jiri Krechl <jiri.krechl:at:spechem.cz>
>To: CHEMISTRY:at:ccl.net
>Subject: CCL:smiles to sdf converter
>
>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.
>
>Thanks for a hint.
>
>Jiri
>
>e: jiri.krechl:at:spechem.cz
>
>
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