COMPUTER SOFTWARE REVIEWS
930 J. Chem. In$ Comput. Sci., Vol. 35, No. 5, 1995
Chemistry 4D-Draw 2.0 for Macintosh1 Dr. Henry S. Rzepa Department of Chemistry, Imperial College, London, SW7 2AY England Received February 3, 1995 The tenth anniversary of the release of the first personal computer based chemistry structure drawing package is drawing close, and few chemists can now be unaware of the impact such programs have had. The three or four leading packages battling it out for market leadership in the highly competitive Macintosh arena are now joined by this release of Chemistry 4D-Draw. Installation of the program is simple, although it clearly reveals its Microsoft Windows origins by installing as a set of files whose names bear the “8.3” pattern, including the inevitable .INIfiles. On a Macintosh, these really belong in the System preferences folder, and this is one of a number of Apple guidelines that are not followed by this program. Other nonstandard features include the absence of command-A for select all or use of the delete key. Since developers invariably seem to test programs on high-end machines with large monitors, it is sometimes revealing to assess a program on low-end machines with small monitors! Accordingly, an LC with original 12” monitor was used for this test, albeit with the latest system 7.5 installed. This resulted in a tools palette too big for the screen, admittedly only a very minor irritation, but nevertheless an overlooked detail. Another invaluable tool for small screen users is a “view page” option, which was surprisingly missing here, although a reduce/magnify option is available. In use, the program was reasonable in its memory requirements (15WK) and pleasingly fast in the screen refreshing. By and large, all the operations are nicely intuitive, and some a model for others to follow, such as the 3D rotation tool in the top left comer of a selected object. The on-line help was comprehensive, fast, and easy to use, and the lack of support for either Balloon help or the newer Apple Guide system should not be a serious impediment. The tool palette has a comprehensive collection of standard features, including orbitals. Missing items include a template tool, which is instead implemented via a fragment menu item, and a “group” tool for collecting objects. The single feature that makes this program unique is the NamExpert module, which supports the conversion of an impressive set of IUPAC names to 2D-structures via the NS tool. The help page has many examples of convertible notation, although support for a copylpaste operation from this window to the drawing area would be welcome. The NS tool can be used to save user defined structures and templates, which can be assigned a name and then subsequently used to construct new molecules. Macintosh users are not used to case sensitivity in naming files, and here
one has to be very careful since the IUPAC name must be typed in lower case, and fragments should be saved in upper case. I suspect this might catch some users out. The NS tool also supports common abbreviations for amino acids and other groups, although carbohydrates and the DNA bases are conspicuous omissions, and there is no support for stereochemical notation or indication of the absolute configuration of chiral substances. The manual does state that the IUPAC rules are large, complex, and not always totally unambiguous, but already the performance of the NamExpert module is impressive and will no doubt get better. It is now very common to acquire coordinates from a variety of databases and on-line search facilities and to insert them into structure drawing programs or to perform the reverse operation of preparing molecule definitions for use elsewhere. The assertion in the manual that Chemistry 4DDraw uses advanced technologies to communicate with other application programs sounds encouraging, until it is realized that this relates to a copy/paste operation, a ten year old technology on the Macintosh! Standard technologies such as OLE for use with Microsoft Word or even truly advanced technologies such as drag-n-drop or OpenDoc are not supported. Even the file menu has no import/export options, and, in its current state, 4D-Draw would not interface adequately with other chemistry packages. There is no indication whether files saved in the Macintosh format are even compatible with the sister program ChemNameStru which runs on Windows. In conclusion, Chemistry 4D-Draw proved a reliable and intuitive structure drawing package, suitable for students and others who have need for IUPAC name translation. The program has no obvious migration path if your needs expand, indeed all the structures you may have saved in 4D-Draw format may prove untranslatable. Perhaps the most interesting option might be to convert the NamExpert module to an OpenDoc “part”, enabling its inclusion in the compound document formats of the future. As a user, I am convinced that this is in my interest; all we have to do is to convince software suppliers that is the way forward! REFERENCES AND NOTES (1) ChemInnovation Software, PO Box 26561, 9051 Mira Mesa Blvd., San Diego, CA 92126. Phone: 619-566-2846. The price of the software is $199. There is also an educational price of $169 and a student price of $89.
CI950345E
