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 [email protected], WWW http://faculty.smu.edu/svik ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ On 2/1/14 4:17 PM, "[email protected]" <[email protected]> wrote: >Date: Sat, 1 Feb 2014 13:54:07 -0600 >From: Robert Hanson <[email protected]> >Subject: [Jmol-users] jmol-14.1.8_2014.02.01 -- Get your predicted NMR > spectra here! >To: "[email protected]" > <[email protected]>, Robert Lancashire > <[email protected]> >Message-ID: > <CAF_YUvXwiq=3OqD7E-fFLH8ghtiQP8zU2njm1x=hpyeabut...@mail.gmail.com> >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 ------------------------------------------------------------------------------ Managing the Performance of Cloud-Based Applications Take advantage of what the Cloud has to offer - Avoid Common Pitfalls. Read the Whitepaper. http://pubads.g.doubleclick.net/gampad/clk?id=121051231&iu=/4140/ostg.clktrk _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
