MACCS Operations

MACC was established in 1967 and encompasses nearly 50,000 square miles from Virginia to New York. MAAC contains the PJM centrally dispatched electric control area, which is the largest such area in North America and the third largest in the world. PJM Interconnection became the first operational independent system operator in the United States on Januai y 1, 1998. 

Another problem which was specific to our environment was our lack of ReGIS terminals. DECslide would operate only on ReGIS terminals (VT-240, VT-241, and compatibles). Unfortunately we already had a significant investment in Tektronix 401x and VT-640 emulation terminals since MACCS would not run on ReGIS terminals at the time we purchased our graphics devices. Therefore further evaluation of DECslide was suspended. 

ChemSketch is a software program developed in-house to draw chemical structures and to retrieve structures from MACCS. It is written in VAX C and will run on any of the VAX CPUs as long as they are running the VMS operating system. ChemSketch currently supports Tektronix 401x, VT-640, and VT-240 terminal emulation. 

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. 

Program Operations. This facility performs operations necessary to start-up, command processing, and exiting MACCS-II, as weU as allowing adjustment of some of the terminal characteristics. AdditionaUy, a command is provided to invoke external processes such as MDL s reaction indexing system, REACCS or BBN Software Products Corporation s statistics program, RS/1. 

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. 

The General Database operation controls storage, retrieval, searching, and deletion of data in general databases that interface to MACCS-II. ORACLE or System 1032 DBMS interfaces are available from MDL. Other DBMS s that have interface architecture similar to ORACLE S may be user-programmed for use with this facility. 

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. 

VAX VMS. DEC VAX computers with the VMS operating system have become the de facto standard hardware/operating system mini/mainframe computing environment for the chemical/pharmaceutical industry. In July of 1985, over 60% of those chemical/ pharmaceutical companies using MACCS for research chose VAX with VMS. Other computers, such as Prime and IBM, were each less than 20%. By the time of writing, the... 

D. J. Polton, Online Rev., 6, 235 (1982). Installation and Operational Experiences with MACCS (Molecular Access System). 

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