Subject: Name to structure conversion-- Summary of replies

From: "Michael K. Gilson" <[email-masked]>
Date: Mon, 11 Mar 2002 14:44:03 -0500

Here is a summary of the replies I received regarding software to go from the name of a compound to a Molfile or SMILES string.

Thanks to Stephen Bowlus, Jonathan Brecher, Laurent David and Carlos Faerman.

Mike Gilson
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ChemDraw Ultra will do this (assuming you can preprocess to remove the "R1=" part, and leave just the actual name string).
Note that that specific example likely has a typo.  It's probably intended to be "(N-methylcarbamoyl)methyl"

Jonathan Brecher
CambridgeSoft Corporation
[email-masked]
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From:     Stephen Bowlus <[email-masked]>

Take a look at the ACD offering.
http://www.acdlabs.com/products/name_lab/rename/#top

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> From Carlos Faerman:

This is a very difficult problem since not everyone uses the IUPACnomenclature to name molecules, so drawing a molecule from a (non-IUPAC) name and then exporting it to a molfile or smiles is far
> from simple.  Check out ChemInnovation Software, Inc., San Diego, CA (www.cheminnovation.com ). They have two add-on's called Nomenclatorand NamExpert. The second option is AutoNom by Beilstein (Germany)(www.mdli.com). This product goes from structure to name and they might have a product to get a structure from a name.

Chemical Abstracts Service offers a service which is as follows: You send a list of names for your molecules and they may send you back the coordinates (2D).  The biggest problem is their fees !  It is worth exploring this additional option
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> From Laurent David:

For the name to structure conversion, we use ACD ChemSketch (www.acdlabs.com), it works quite well.