Re: [Jmol-users] Web Molecular Structure Input

[Robert H. <ha...@st...>]

On Sat, Jul 3, 2010 at 1:03 AM, Otis Rothenberger <osr...@ch...>wrote:

> While attempting to deal with some issues associated with JSDraw, I ran
> across a review article by Peter Ertl, "Molecular Structure Input on the
> Web:"
>
> http://www.jcheminf.com/content/2/1/1
>
> The article points to a number of applications, but a point of interest
> is that he is working on an open source JavaScript version of the JME
> applet called JME2:
>
> http://peter-ertl.com/jme2/
>
>
Possibly, but he recently communicated with us that this is on hold. Hard to
say what year that "spring" refers to..."


> Of more immediate interest to me was his reference to the PubChem
> Sketcher. At the risk of once again pointing something out that is
> already common knowledge, this is a really nice Web based input tool.
> It's a full featured drawing application that exports numerous formats,
> including JME files. The SMILES that it generates are not unique, but
> that's not as important now as it was a few months ago. It's a server
> side tool, but response is very fast. The exported jme files can easily
> be put into a Jmol page that has an appropriate input field:
>
> http://pubchem.ncbi.nlm.nih.gov/edit2/index.html
>
>
yes, I wonder who put that together. Tetrahedral but not double bond
stereochemistry in the SMILES; "SMARTS" option means nothing as far as I can
tell. You can certainly use the SMILES for SMARTS searching. Maybe not
there...

Bob


Otis

>
> --
> Otis Rothenberger
> chemagic.com
>
>
>
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-- 
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107


If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900