Congratulations, and a big thank you, to all involved – this is great work. The potential of the new “triad” for teaching and learning is clear, and exciting! The underlying additions to the SMILES capabilities of Jmol sound very interesting and will offer new opportunities for development of interactive web pages.
From: Robert Hanson [mailto:firstname.lastname@example.org]
Sent: 01 February 2014 19:54
To: email@example.com; Robert Lancashire
Subject: [Jmol-users] jmol-14.1.8_2014.02.01 -- Get your predicted NMR spectra here!
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.
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 Joćo 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.
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
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