MACCS Menus

The capabilities of MACCS-II with its optional Customisation and DBMS Interface Modules are described below in terms of its facihties, MACCS menus, and application possibilities. 

One choice on this menu allows the chemist to pull a structure or reaction from MACCS. It creates a file containing the MDL metafile commands which can later be... 

Chemical Database Considerations. Most researchers found the menu-driven chemical database operations of MACCS friendly and with a good selection of features for their work. They also appreciated the data integration that DATACCS provided between MACCS databases and data from other programs, but the separation of the programs made some applications cumbersome, at was needed was a system that combined the capabilities of MACCS and DATACCS and that interfaced to other programs more directly. 

Applications Adaptability. In 1984, many chemists appreciated 4th generation capabilities and wanted a system that allowed scientific programmers to create menu-driven interfaces for their applications. In addition, they wanted to include the menu-driven chemical database operations of MACCS as part of their applications packages. This would minimise the need to learn multiple systems such as MACCS, DATACCS and DBMS s, and improve their productivity. In summary, scientists needed a system with the adaptability to meet the research application needs of their multidepartment chemical/pharmaceutical companies. 

MACCS-II commands are grouped into facihties, each of which represents a chemical-scientific database function. These functions interact to perform the data retrieval, transfer, and reporting activities that are central to the system. Scientific programmers utihse the facihties to create command- and menu-driven apphcations for use by end-user scientists. The facihties are summarised as follows ... 

Editors. There are three types of editing common to chemical-scientific database operations data form and menu, text, and molecule. A separate facihty is provided for each in MACCS-II. 

ATTACH and DRAW. The DRAW menu provides interactive graphical molecule input and editing. For command-driven molecule input and editing, the ATTACH menu is provided. Both of these menus rely on the Chemical Edit facility of MACCS-II. Molecules drawn with these menus may be used with the SEARCH, REGISTER, and PLOT operations described below. 

SEARCH. With the current molecule from DRAW or ATTACH as a query, this menu provides for novelty search or substructure search operations over a MACCS database (Figure 2). The search algorithms treat stereochemistry, parent status, tautomerism, isomerism, formula, etc. This menu relies on the Chemical Database facility of MACCS-II among others. 

REGISTER. This menu provides for storage of chemical structures in a MACCS database. Itrelies on the Chemical Database facility of MACCS-II among others. 

Database Interfaces. A company that uses a general DBMS for its biological information and a MACCS database for its chemical information might create a biological search menu and a biological-chemical viewing menu for use in conjunction with the chemical search menu. Then the biological database could be searched and the results viewed... 

One of the hits generated by the search displays in the lower right comer of the display form the information Variation 1 of 6 (Figure 9). This notice indicates that the reaction was carried out six times under different conditions. Again, the chemist uses the menu generating facility of the MACCS-II system to prepare a summary of the data as shown in Figure 10. 

A new side menu for drawing and manipulating structures with SGroups has been added to the MACCS-II structure drawing editor (see Figure 12). 

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