Re: [Jmol-users] More on NIH Resolver

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

Ho, ho, HO! No kidding! Wow... 3D to 2D! I suppose you want this as a
built-in Jmol option now...

On Thu, Sep 2, 2010 at 9:24 PM, Otis Rothenberger <osr...@ch...>wrote:

>  The NIH Resolver will generate a gif image of the Lewis line structure
> of a submitted SMILES. I ignored this feature because I thought it was
> just another pretty little picture. Boy was I wrong!
>
> A JavaScript construct of the following form:
>
> var tempStr = "<img width='" + sz + "' height='" + sz + "'
> src='http://cactus.nci.nih.gov/chemical/structure/" + escape(jmolSmiles)
> + "/image' />";
>
> sz = desired gif size
> jmolSmiles = an evolving model kit mode model.
>
> When rendered the above gif not only has appropriate bond wedges. The
> chiral carbons are conveniently labeled R or S
>
> If you want to see a quick demo of this, go to
>
> http://chemagic.com/web_molecules/script_page_large.aspx
>
> The default model will be just fine. Click The Molecular Editor Link;
> click the Image link, click the NIH 2D Capture link.
>
> We edit models using our own Edit screen interface rather than the Jmol
> native interface. Play with editing, and you'll see that Resolver gets
> it right. You need to click the image capture link each time.
>
> There are some problems with complex aromatics (e.g. taxol), but I'm
> working on this problem.
>
> 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