ChemBase

There is an interpretive language called ChemBasic for automating tasks in ChemSketch. It is similar to commercial versions of BASIC. Some of the features of BASIC have been omitted. ChemBasic also incorporates additional... 

The first system designed to perform these basics was developed in 1989 [2]. In early 1990, a first version of 5000 entries was made available to the scientific community on an IBM PC DOS-based program ChemBase. Now, some 10 years later, the database has increased to several tens of thousands of entries, and the entire system can be searched with the powerful ISIS software [3] as rapidly as it was searched on the old computer systems. 

A comprehensive database containing all published chromatographic separations using chiral stationary phases. It can be searched by the built in capabilities of Chembase and ISIS. It is continually updated. Subscription required for access. 

When one inserts an image of molecule from the Molecule Editor into a ChemText document, one actually inserts a computable representation of the structure. As this is a new concept, let me illustrate with an example. Suppose you have a ChemBase data base of your compounds. (See Fig. 1.8) You pull out the structure of your new compound and insert it into your manuscript which you... 

Fig. 1.8. ChemBase form transfered directly into ChemText. Transferring molecules from data base to report eliminates errors in redrawing.

Stanley V. Kasparek, Computer Graphics and Chemical Structures Database Management Systems, CAS Registry, Chembase, REACCS, MACCS-II, Chemtalk, Wiley, New York, 1990. 

Budapest, Kitaibel Pal u. 1., Postal address 1525 Budapest, Pf. 38, Hungary, http //omsz.met.hU/english/kfo/l Pazmany P. s. 1/A, 1117 Budapest, Hungary, http //teo.elte.hu/fs/ chembase.html). 

Four microcomputer-based structure management software programs were compared for hardware requirements and system features. These programs, ChemBase, ChemFile,... 

In 1986, several microcomputer-based software packages have become available which allow not only the creation of chemical structure files, but also the capability to search for specific structures, substructures and text from the files. Four of these newly available packages, ChemBase, ChemFile, ChemSmart, and PSIDOM, were reviewed and the basic system features compared. 

ChemBase. ChemBase, from Molecular Design Limited, is a very powerful structure and reaction management program which is part of a series of programs called the Chemist s Personal Software Series... 

CHEMBASE IBM 640K TWO FLOPPY DISK DRIVES (360 KB EACH) (HARD DISK DRIVE RECOMMENDED) REQUIRED IBM 4 COMPATIBLE, HERCULES... 

Hardware Requirements. Table I lists the basic hardware requirements for the four programs. ChemBase and PSIDOM require a hard disk drive and a minimum of 512K memory (640K is recommended for ChemBase). ChemFile and ChemSmart work well with a standard two-floppy machine with 256K memory. Only ChemBase requires a mouse input device but all four programs can utilize the mouse. 

Manipulating Structures. Table III shows that all of the programs offer the standard features necessary to arrange structures on the screen. ChemBase, however, is the only program which offers a very powerful "Clean" command which takes a poorly drawn structure and generates a "clean", chemically correct version. 

Searching Capabilities. The searching capabilities, which make these programs different from previously available drawing programs, are shown in Table IV. ChemBase has the most powerful search capability which includes all text fields and the ability to retrieve a structure from a reaction scheme specifically as either a reactant or product. ChemFile has a range feature for each specific numeric field but is limited in the amount of data that can be stored (less than 20 characters per field). 

CHEMBASE Y NORMAL CONTINUCXJS RUBBER BAND UP DOWN EITHER... 

Data Provided with Software. Table V shows the amount and types of data provided with each product. ChemBase and ChemSmart both provide sufficient databases and templates to give initial search examples and increased utility to the user. PSIDOM provides a large supply of templates and all of the programs allow stored structures to be recalled as templates. 

The IBM Personal Computer (PC) is becoming the chemical industry standard for workstation computers. To remain current with the move to workstation automation, and to continue to provide the chemical industry with structure-integrated programs. Molecular Design Limited has developed the Chemist s Personal Software Series. This family of professional software products is designed to assist individual chemists in their daily work and to increase their efficiency. The series consists of four programs ChemBase, ChemText, ChemTalk and ChemHost. 

ChemBase data sorting to organize compounds by activity ... 

ChemBase structure/data manipulation for structure-activity correlation ... 

ChemBase data searching to identify compounds with favorable test results ... 

ChemBase reaction/structure searching to streamline traditional file card methods ... 

To ascertain the feasibility of this approach, a ChemBase database consisting of hydrogenation reactions accumulated over years at the rese ch site was searched for similar or identical reductions in order to obtain reaction conditions... 

Figure 2. Descending Order Sort on a ChemBase Database...

This use of a ChemBase reaction database containing proprietary hydrogenation information is a good example of how a ChemBase reaction database can replace a traditional file card system. The ChemBase database is more easily accessed and can be duplicated for other users. 

Figure 4. ChemBase Transformation Substructure Search Query...

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