All,
Markus points something out to me that is really important in understanding
how OPSIN works:
"may I correct you in one detail: OPSIN is a library that is capable
of converting a systematic IUPAC name into a SMILES string - no
database is used for that - it is 'just' an algorithm"
This is
t of Chemistry
> Illinois State University Normal, IL 61790-4160
> http://chemagic.org
>
> From: "Jeff Hansen"
> Sent: Friday, April 22, 2011 2:03 PM
> To: osrot...@chemagic.com, jmol-users@lists.sourceforge.net
> Subject: Re: [Jmol-users] New Resolver Version
>
emistry
Illinois State University
Normal, IL 61790-4160
http://chemagic.org
From: "Jeff Hansen"
Sent: Friday, April 22, 2011 2:03 PM
To: osrot...@chemagic.com, jmol-users@lists.sourceforge.net
Subject: Re: [Jmol-users] New Resolver Version
oops. Now I see that you have to load the signed applet.
On Apr 22, 2011, at 2:08 PM, Robert Hanson wrote:
> OK, new feature!
>
> show chemical name
> show chemical inchi
> show chemical inchikey
>
> see http://chemapps.stolaf.edu/jmol/docs/examples-12/new.htm
>
> Bob
>
>
>
> On Fri, Apr
Bob:
The link below loads your examples page fine. But selecting any of the links
in example 67 crashes Safari on the mac.
Firefox 4 does not crash but throws a security exception each.
Phil
On Apr 22, 2011, at 2:08 PM, Robert Hanson wrote:
> OK, new feature!
>
> show chemical name
> show
I guess I'd be a little wary of having my students use this too much. It seems
to be reinforcing common mistakes. If they can type in an incorrect name and
still get a structure, they may not understand why their answer is not correct.
"But professor, the computer gave me the right structure
OK, new feature!
show chemical name
show chemical inchi
show chemical inchikey
see http://chemapps.stolaf.edu/jmol/docs/examples-12/new.htm
Bob
On Fri, Apr 22, 2011 at 12:34 PM, Otis Rothenberger
wrote:
> It also takes care of our students who don't quite get it!
>
> http://cactus.nci.nih.go
It also takes care of our students who don't quite get it!
http://cactus.nci.nih.gov/chemical/structure/4,4,2-trimethylpentane/image
Otis
--
Otis Rothenberger
Department of Chemistry
Illinois State University
Normal, IL 61790-4160
http://chemagic.org
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-phe
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
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