Re: [Jmol-users] Note re NIH Resolver and Jmol

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

Brilliant! Wow. Absolutely. Jmol creates a SMILES string, passes it to NIH,
and NIH does the 2D->3D conversion way better than Jmol ever could.

The only catch is that you won't be able to get specific conformations. So
you could be surprised by the return if, say, you had a twist boat and
expected a minor tweak of that. You'll get a chair instead. And possibly the
flipped chair, at that.

Bob


On Sun, Aug 29, 2010 at 9:01 PM, Otis Rothenberger <osr...@ch...>wrote:

 Jmol creates SMILES directly from an evolving model kit model. In the
> latter case, querying the Resolver with a Jmol SMILES generated from a model
> with a just so/so geometry gives a Jmol applet based application the "feel"
> of having a native high end molecular computation package. A single click
> takes the Jmol model and "NIH optimizes" it. While I'm using server side
> scripting to make this seamless, my assumption is that the same seamless
> connection would be possible with the signed applet. Am I correct on this
> Bob?
>
> Otis
>
> --
> Otis Rothenberger
> chemagic.com
>
>
>
>
>
> ------------------------------------------------------------------------------
> Sell apps to millions through the Intel(R) Atom(Tm) Developer Program
> Be part of this innovative community and reach millions of netbook users
> worldwide. Take advantage of special opportunities to increase revenue and
> speed time-to-market. Join now, and jumpstart your future.
> http://p.sf.net/sfu/intel-atom-d2d
> _______________________________________________
> Jmol-users mailing list
> Jmo...@li...
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>



-- 
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