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.
Table of Contents
Introduction. Relational Database Fundamentals. Structured Query Language (SQL). Relational Database Management Systems (RDBMS). Client and Web Applications. Data Storage, Searching, and Manipulation. Computer Representations of Molecular Structures. Molecular Fragments and Fingerprints. Reactions and Transformations. PostgreSQL Extensions. Three-Dimensional Molecular Structure Tables. More on Client and Web Interfaces to RDBMS. Applications. Appendix. Index.