Name to structure conversion-- Summary of replies



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
 ================================================
 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
 jsb.,at,.cambridgesoft.com
 =============================================
 From:     Stephen Bowlus <stephen.bowlus.,at,.lionbioscience.com>
 Take a look at the ACD offering.
 http://www.acdlabs.com/products/name_lab/rename/#top
 ============================================
 > 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
 ==============================================
 > From Laurent David:
 For the name to structure conversion, we use ACD ChemSketch (www.acdlabs.com),
 it works quite well.