Relational Database Managment Systems RDBMS

A disadvantage of the relational database management system (RDBMS) might be the overload of hardware and operating systems, which make the system slower. 

MACCS-II enables direct interface with other database management systems, such as the Relational Database Management System (RDBMS) and Oracle, so that databases which contain text and numeric data for which special interfaces are normally needed can be constmcted. Eor example, an Oracle MACCS-II linked system is currendy being used by the National Institute on Dmg Abuse (113) to develop a database that will allow scientists to determine the molecular stmctures of cocaine and other controlled substances as well as designer dmgs. 

MACCS-II enables direct interface with other database management systems, such as Ihe Relational Database Management System RDBMS) and Oracle, so that databases that contain text and numeric data, for which special interfaces arc normally needed, can be constructed. 

Laboratory Information Management Systems (LIMS) are widely used in the laboratories of pharmaceuticals and related industries. LIMS is typically based on client server technology supported by a Relational Database Management System (RDBMS) as a storage repository (see Figure 21.1). They can be used to manage and process large amounts of electroiuc analysis data locally within a laboratory or company-wide between sites. 

There are many books that describe relational database management systems (RDBMS) and the structured query language (SQL) used to manipulate the data. Understanding SQL is important, and this book contains an introduction to SQL. However, the focus is on the concepts of relational data. One goal is to show how a proper integration of a new molecular structure data type yields a powerful, extended relational database for use in chemistry. For those of you new to relational databases, it is expected that the SQL introduction will suffice for your understanding of the concepts in this book. For those of you already familiar with SQL, it is hoped that you will see how the extensions described here provide a powerful, integrated way to handle molecular structures within the database. In either case, there are plenty of practical SQL examples contained in this book. 

The nature of the data in each column must be specified by providing a data type. The data type must be one of a fixed set of types available in the relational database management system (RDBMS) being used. A discussion of several common RDBMS follows in Chapter 4. Some of the frequently used data types are... 

If SMILES is used to store molecular structures in a relational database management system(RDBMS), it may be necessary to extract the symbol and bond information for some client programs that expect a connection table. The smiles to symbol and smiles to bonds function shown in the next sections allow the symbol and bond information in a SMILES to be extracted as an array. Some client programs may prefer to process this information in rows, as if they were records in a file. The following plpgsql functions can be used to present the array elements as rows. Two functions are shown ctable (connection table) and symbol coords. The symbol coords function requires an array of coordinates in addition to the symbols. 

By the time of writing, trends within the chemical/pharmaceutical industry and the computer industry have led to standards and de facto standards for software and hardware. These are influencing the new technology appropriate for the chemical/ pharmaceutical industry. The primary areas of this new technology are in computer hardware and operating systems, computer software environments, relational database management systems (RDBMS), computer networks and distributed systems, and chemistry. 

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