ChemNews.Com VOL 6 NO 4

We regard ChemDraw as the ultimate standard for the professional preparation of chemical figures and schemes." So wrote Stefan Bienz, Ph.D., lecturer and researcher at the University of Zurich, and graduate student Richard J. Smith, in their review article, available at http:// products.camsoft.com/reviews/bienz.html. Chemists everywhere turn to ChemDraw to make illustrations, define structural queries, get property estimates, or create molecule files for other applications. They rely on ChemDraw's ease of use, accuracy, and comprehensive features. Soon, they'll have even more to look forward to from their favorite chemical drawing package as ChemDraw 5.0 is released.

Among the highlights of ChemDraw 5.0 are a new version of the ChemDraw Plugin; estimated NMR line spectra; spectral file viewing; a name-to-structure generator; and improved programming interfaces. We'll describe each of these brie¾y in this article.

The ChemDraw Plugin is the future of chemical publishing (see related article on page 8). It lets you view and work with live chemical drawings in Web pages.

ChemDraw 5.0 displays predicted H-NMR spectrum of a substituted Tyrosine.

The new 5.0 Plugin adds the ability to display spectral files, including the new estimated NMR line spectra, along with molecules in your Web pages. Below we'll see how that boosts your chemical illustration power to a new level. As before, virtually all the menus and commands you're used to in ChemDraw are available in the Plugin.

Beyond Drawing ... Way Beyond!

The ChemNMR facility of ChemDraw Ultra estimates 1H and 13C NMR spectral shifts from a structure you've drawn or copied from another application. This was among the most popular new features of ChemDraw 4.5, and now it's even better-the estimation routine draws a line spectrum in addition to displaying the numerical shift values. The line spectrum is a separate graphical object that can be moved around on the ChemDraw page. You can draw arrows from the spectral lines to molecular features and add text annotations. Drawing, estimation, and illustration-all in the same familiar ChemDraw package!

Of course, chemists are interested in other types of spectral information besides NMR. ChemDraw 5.0 reads spectral data in files of the SPC format, which is well documented and supported by many analytical instruments. Many additional spectra in the varying dialects of the JCAMP format can also be read by ChemDraw 5.0. If you have access to spectral data or a spectral server, you'll be able to draw a molecule with ChemDraw 5.0 and bring in the spectra as graphical objects. As with the NMR spectra mentioned above, you can arrange your page, scale the parts appropriately, draw arrows between molecular features and spectral regions, add text annotations, and draw molecular fragments over corresponding parts of spectra. Then you can print the whole page, save it as a GIF or other graphic image file, or publish it on the Web for plugin-enhanced browsers to see.

Get a Structure Without Drawing It!

Have you ever read about or heard of a molecule by name, and wondered what its structure was? Then give the new Name=Struct facility of ChemDraw 5.0 a try! Type in the name, and watch the structure appear. This utility works best with IUPAC-standard chemical nomenclature, but it also recognizes virtually all common chemical groups and synonyms. The more accurate your name, the better your result will be. For example, 2-chloroaniline is precise, while chloroaniline is not (where is the chlorine atom?). Chemistry and the rules of chemical nomenclature are vast and detailed, but Name=Struct incorporates a great volume of formal IUPAC nomenclature rules, and generates correct structures for enormous numbers of molecules. Once you have a candidate structure, you can have ChemDraw estimate its properties or generate an estimated NMR spectrum, or you can use the structure to query databases and obtain more information to help you decide whether this was the structure you had in mind.

Although most chemists use ChemDraw "out of the box," there's another important dimension for software developers and other advanced users. That's the ability to call and interface with ChemDraw. This capability allows software developers to create custom add-ons and to add specific features to ChemDraw, or to incorporate

ChemDraw Plugin, NMR line spectra, spectral file viewing, name to structure, are all new

ChemDraw's facilities into their own software packages. ChemDraw 5.0 has an improved Software Developer's Kit (SDK) that includes standard Automation methods and properties, improved OLE embedding interfaces, and CDX Viewer data translation and visualization functionality. There's also documentation and sample code for all interfaces. With these features, developers can control ChemDraw from a variety of programming environments ranging from MS Office macros to Visual Basic to the C and C++ programming languages.

The Core and the Ultra

With well over a decade of development, and a user community of hundreds of thousands of chemists, ChemDraw has justifiably become the gold standard of chemical drawing programs. The convenience and precision you take for granted continue, while even more features have been added to make ChemDraw 5.0 much more than just a sketching tool. In the words of Peter Gochee, a student at the University of Puget Sound (see his review at: http://products.camsoft.com/ reviews/gochee.html), "ChemDraw is a must for all chemists."