Name to structure conversion-- Summary of replies
- From: "Michael K. Gilson" <gilson.,at,.umbi.umd.edu>
- Subject: Name to structure conversion-- Summary of replies
- 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.
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
From: Stephen Bowlus <stephen.bowlus.,at,.lionbioscience.com>
Take a look at the ACD offering.
> 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
> From Laurent David:
For the name to structure conversion, we use ACD ChemSketch (www.acdlabs.com),
it works quite well.