Design and Use of Relational Databases in Chemistry

TJ O'Donnell

December 5, 2008 by CRC Press
Reference - 224 Pages - 24 B/W Illustrations
ISBN 9781420064421 - CAT# 64428


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  • Introduces the concepts of relational database management systems (RDBMS) and the structured query language (SQL)
  • Discusses how relational data tables and new data types help store and use chemical information
  • Shows how molecular structures can become a new data type in a database
  • Describes how client programs, including web-based applications, can effectively use relational databases
  • Explains how a fully functioning chemical relational database system can be built
  • Includes many practical examples of experimental, theoretical, and structural chemical data relations
  • Provides a website that offers an implementation of every function from the book, a database of structures and data, and examples used in the book, allowing you to experiment with various search and display options


Optimize Your Chemical Database

Design and Use of Relational Databases in Chemistry helps programmers and users improve their ability to search and manipulate chemical structures and information, especially when using chemical database "cartridges". It illustrates how the organizational, data integrity, and extensibility properties of relational databases are best utilized when working with chemical information.

The author facilitates an understanding of existing relational database schemas and shows how to design new schemas that contain tables of data and chemical structures. By using database extension cartridges, he provides methods to properly store and search chemical structures. He explains how to download and install a fully functioning database using free, open-source chemical extension cartridges within PostgreSQL. The author also discusses how to access a database on a computer network using both new and existing applications.

Through examples of good database design, this book shows you that relational databases are the best way to store, search, and operate on chemical information.