Re: [Jmol-users] Jmol-NMR

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

It's a permanent installation, and it is also in the distribution zip file
from SourceForge. (Or will be, when I upload that....)


On Thu, Feb 6, 2014 at 8:04 AM, Vik, Steven <sv...@ma...> wrote:

> Bob,
>
> It looks great.  How long will your page be available?  Should we set up
> our own page soon?
>
> -Steve
>
>
> ``````````````````
> Steven B. Vik
> Professor and Chair
> Department of Biological Sciences
> Southern Methodist University
> Dallas, TX 75275-0376
> 236 Dedman Life Sciences Bldg.
> Phone (214) 768-4228,  Fax (214) 768-3955
> E-mail sv...@sm...,   WWW http://faculty.smu.edu/svik
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>
>
>
> On 2/1/14 4:17 PM, "jmo...@li..."
> <jmo...@li...> wrote:
>
> >Date: Sat, 1 Feb 2014 13:54:07 -0600
> >From: Robert Hanson <ha...@st...>
> >Subject: [Jmol-users] jmol-14.1.8_2014.02.01 -- Get your predicted NMR
> >       spectra here!
> >To: "jmo...@li..."
> >       <jmo...@li...>,     Robert Lancashire
> >       <rj...@gm...>
> >Message-ID:
> >       <CAF_YUvXwiq=3OqD7E-fFLH8ghtiQP8zU2njm1x=
> hPy...@ma...>
> >Content-Type: text/plain; charset="iso-8859-1"
> >
> >Robert Lancashire and I are happy to announce the first online open-source
> >fully JavaScript fully customizable 1D HNMR prediction tool. Perfect for
> >the classroom or for research laboratories, a demonstration showing how
> >easy it is to set up a web page is available (
> >http://chemapps.stolaf.edu/jmol/jsmol/jsv_predict2.htm). All that is
> >required a few script tags and a bit of initialization code. Full
> >JavaScript code is at
> >
> >  http://chemapps.stolaf.edu/jmol/zip/jmol-14.1.8_2014.02.01.zip
> >
> >This update of Jmol fully integrates JSME, Jmol, and JSpecView into a
> >JavaScript-only HTML5 triad that can be used on any page and in any
> >combination on any platform to display and analyze predicted 1D 1HNMR
> >spectra, allowing for comparison to actual spectra and to each other.
> >Spectra can be displayed independently, overlaid, or set above one another
> >in a synchronized set.
> >
> >Either real or imagined compounds can be drawn quickly using JSME or
> >loaded
> >from NCI using a chemical name, InChI, InChI-Key, SMILES, or CAS#.
> >
> >Peaks in the spectrum and atoms in either the 2D drawing or the the 3D
> >structure can be selected, with corresponding atoms and peaks in the other
> >applets automatically highlighting.
> >
> >Spectra can be zoomed, panned, integrated, and saved as PDF files. Peaks
> >and coupling constants can be measured.
> >
> >The JSME/Jmol duo by itself allows for simple correlation between 2D
> >drawings and 3D structures without reference to NMR spectra. In addition,
> >the JSpecView JavaScript applet can independently display 1D and 2D NMR
> >spectra originating as JCAMP-DX files locally or from a server as well as
> >IR, Raman, UV/VIS, GC, GC/MS data in that same format or in AnIML XML
> >format. (Note that JSpecView is currently being used as the front end for
> >St. Olaf's fully robotic 400-MHz NMR (http://chemapps.stolaf.edu/nmr/)
> >JSpecView can also integrate with Jmol to display JCAMP-MOL (
> >http://chemapps.stolaf.edu/jmol/docs/misc/Jmol-JSpecView-specs.pdf)
> files,
> >which are used here for communication with EPFL.
> >
> >Many thanks to Luc Patiny (EPFL), Peter Ertl (Novartis), and Bruno
> >Bienfait
> >(Molecular Networks)  for their assistance with this very challenging
> >project. Supreme thanks to Markus Sitzmann for the NCI CACTVS chemical
> >identifier resolver, which was key to this entire operation. Thanks also
> >to
> >Jo?o Aires de Sousa for the neural-network NMR prediction algorithms and
> >online service used to generate the NMR spectra.
> >
> >New capabilities of Jmol originating from this project include the
> >capability to generate SMILES codes indicating all H atoms explicitly, to
> >easily compare models of the same compound from two different sources,
> >such
> >as PubChem and NCI, and to easily map atom numbers between different 2D
> >and/or 3D mol files originating from different sources using different
> >algorithms for their construction.
> >
> >Bob Hanson
> >Robert Lancashire
> >
> >
> >
> >--
> >Robert M. Hanson
> >Larson-Anderson Professor of Chemistry
> >St. Olaf College
> >Northfield, MN
> >http://www.stolaf.edu/people/hansonr
> >
> >
> >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
>
>
>
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-- 
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr


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