COMPUTER SOFTWARE REVIEWS
932 J. Chem. In$ Comput. Sci., Vol. 35,No. 5, 1995
ChemWindow and Entropy Lite Raymond C. Fort, Jr. Department of Chemistry, University of Maine, Orono, Maine 04469 Received July 28, 1995
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ChemWindow is a chemical structure-drawing program that operates under Windows.2 The program is virtually identical to ChemIntosh, a drawing program for the MacIntosh produced by the same company, and can exchange files with it. Entropy Lite’ is a database manager that works with ChemWindow to allow construction and searching of structure databases. ChemWindow is reviewed here in version 3.1 and Entropy Lite in version 1.0. Both programs were installed on a Gateway3486DX2 with 16 Mb of memory and a 340 Mb hard disk, running Windows2 3.1 over DOS 6.22.2 Stated requirements for ChemWindow are a 386 or better cpu, 4 Mb of memory, and Windows2 3.1; Entropy Lite requires 8 Mb of RAM. The documentation does not state the requirements of free space on the hard disk; however, the installation program checks that enough space is available before installation. I found that ChemWindow needed about 3.5 Mb of space inclusive of libraries (about 0.35 Mb more than v 3.0, for those upgrading). Entropy Lite, including the lab glassware database that came with it, required an additional 0.81 Mb. The installation program installed the software quickly and routinely, allowing user choice of installation directory and optional installation of the libraries, help files, and the molecular mass calculator. On first running the program, the user is asked to personalize the software by entering a name, an address, and the serial number of the software. ChemWindow presents a simple user interface: the familiar Windows2menu bar across the top, a toolbar similar to that of many drawing programs down the left, and a large blank drawing area bounded by rulers. The toolbar is not an easy to use as it might be, for it can be presented in only two sizes: too large and too small. The latter is hard to read; the former does not fit entirely on screen and is not scrollable. A Goldilocks size is needed. Tools are selected by clicking on them, and their basic use will be familiar to anyone who has used any drawing program. The hexagon draws a six-membered ring when clicked in the drawing area, the dark wedge draws the chemists’ symbol for an out-ofplane bond when clicked on an atom of the six-ring, and so on. Working through the four tutorials in the Reference Manual should take perhaps an hour and be sufficient to get any user well on the road to familiarity with the software.
clicking on them pops us a small window from which the desired structure can be selected and transferred to the drawing window for elaboration. The principal distinction between an album and a template is that the former can contain curved lines, as in a Newman projection, whereas the latter cannot. The reason for the distinction is unclear. Album and templates can be loaded automatically at startup, or not, by user selection on the Preferences menu. Albums and templates supplied with ChemWindow include a large variety of organic structure skeletons, such as steroids, large rings, aromatics, and so on; additional structure albums are available.’ Built in as a tool also is a window of atomic orbitals. Two very helpful features have been added since version 3.0 to assist in adding “labels”, the substituents that are placed at the end of bonds. If, when drawing out, or “sprouting” a bond from an atom, the user simply leaves the cursor at the end of the bond and hits a “hot key”, a full substituent is supplied automatically. Thus, hitting “c” produces CH3, hitting “0” produces OH,and so on for any substituent that consists of a single atom with attached hydrogens. Conversely, the label tool may be used to sprout a single bond as well as to type in the substituent label at the end of it. Another feature described in the documentation, double-clicking with the label tool to repeat the last label, does not work. Entropy Lite is a database manager, not sold separately, that comes with SoftShell’s structure and clip art collections. It is a subset of Entropy, the full-featured database manager that carries a $599/399 industridacademic price tag. Entropy Lite was provided for review along with a collection of chemical glassware assemblies. The glassware collection would be of considerable use to those who, for example, write up handouts for an undergraduate organic laboratory or keep an electronic laboratory notebook.
IR=OH la R = OAc 2R=H
Albums of user-created structures and templates provided with ChemWindow can be placed directly on the toolbar;
The database manager allows one to create collections of drawings. For example, I put into a database all 19 of the drawings I had done for a presentation at an ACS meeting.
COMPUTER SOFTWARE REVIEWS In Entropy Lite, these collections are text-searchable, both on text contained in the drawing and on a multiline title that can be assigned when the drawing is incorporated into the database. (Entropy itself allows structure-based searching as well and supports a variety of forms.) Drawings are presented as a series of “thumbnails” or frames, which can be edited merely by double clicking on them. The term “thumbnail” as used in the documentation is misleading, since the drawings appear in the database at the full scale in which they were drawn; however, paging through them is easy, and, once selected for editing, the structures can be rescaled. Individual frames may be printed as well as edited. Some flaws are evident. The database manager does not “understand” some perfectly reasonable structures (in my case, free radicals) that can be drawn with ChemWindow and presents their frames X-ed out. The Help module is useless, providing nothing more than a single screen description of the program. Nonetheless, I find Entropy Lite useful enough that I will continue to use it and will give serious consideration to purchasing the full-featured product. Two features of the Softshell products require special comment. The documentation is excellent. It is clearly written and uses realistic examples to present the capabilities
J. Chem. InJ Comput. Sci., Vol. 35, No. 5, 1995 933
of the software. The index is good. Particularly helpful is the quick reference card, printed on heavy stock, which describes all the basic uses of the programs. File compatibility is another strong point of this software. In addition to the MacPC compatibility noted at the beginning of this review, ChemWindow features the ability to read SCF and ChemDraw files, MDL Molfiles, and Windows2 graphics metafdes. It can write all of these as well as WPG and encapsulated Postscript files. Altogether ChemWindow and its associated products represent an excellent software achievement, easy to use, very capable, and relatively bugfree. I recommend them highly. REFERENCES A?TD NOTES (1) ChemWindow, ChemIntosh, Entropy Lite, Entropy, and the glassware database are products of Softshell International, Ltd., 1600 Ute Avenue, Grand Junction, CO 81501-4614; (970)-242-6469. (2) Windows and DOS are trademarks of Microsoft, Inc., 1 Microsoft Way, Redmond, WA 98052-6399. (3) Gateway 2000,610 Gateway Drive, North Sioux City, SD 57049-2000.
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