http://cactus.nci.nih.gov/chemical/structure/spiro[1,2-benzodithiole-3,2'-[1,3]benzodithiole]/3d
is better (it's 3D).
Amazing. This has been released, so now from within Jmol you can use:
load "$(3R)-2-methyl-2-iodo-3-chlorohexane"
or
load "$(3S,4R,5S)-2-methyl-2-iodo-3-chloro-4-methyl-5-phenylhexane"
And get the structure straight into Jmol. Absolutely outstanding. Notice the
"nonstandard" IUPAC name still works. No need to get that EXACTLY right.
That's nice.
And with the new
show drawing
command, Jmol will return
http://cactus.nci.nih.gov/chemical/structure/CC%28I%29%28C%29%5BC@@H%5D%28Cl%29%5BC@H%5D%28C%29%5BC@H%5D%28C%29c1=cc=cc=c1/image
Bob
On Fri, Apr 22, 2011 at 10:19 AM, Otis Rothenberger
<[email protected]>wrote:
> All,
>
> Markus Sitzman has installed the Beta 4 version of the Chemical Identifier
> Resolver. He will be blogging about new features in the near future, but one
> feature he has discussed involves integration of Resolver with the OPSIN
> database. OPSIN is new to me, but here's some general information:
>
> http://opsin.ch.cam.ac.uk/information.html
>
> The bottom line in all of this is that without any changes in the current
> Resolver query approach, Resolver now has the ability to use the OPSIN
> database for IUPAC name resolution. The main utility of this to Jmol is the
> ability to load a model based on some obscure IUPAC name in a journal
> article:
>
>
> http://cactus.nci.nih.gov/chemical/structure/spiro[1,2-benzodithiole-3,2'-[1,3]benzodithiole]/sdf
>
> The query can handle non standard characters - Greek, etc.
>
> See Markus' blog for more specific information:
>
> http://cactus.nci.nih.gov/blog/
>
> Needless to say, I'll be keeping my eye on the blog for additional updates.
>
> Otis
>
> --
> Otis Rothenberger
> Department of Chemistry
> Illinois State University Normal, IL 61790-4160
> http://chemagic.org
>
> ------------------------------------------------------------------------------
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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
------------------------------------------------------------------------------
Fulfilling the Lean Software Promise
Lean software platforms are now widely adopted and the benefits have been
demonstrated beyond question. Learn why your peers are replacing JEE
containers with lightweight application servers - and what you can gain
from the move. http://p.sf.net/sfu/vmware-sfemails
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