Design and Use of Relational Databases in Chemistry

Hardcover (Print)
Buy New
Buy New from BN.com
$133.62
Used and New from Other Sellers
Used and New from Other Sellers
from $137.76
Usually ships in 1-2 business days
(Save 13%)
Other sellers (Hardcover)
  • All (7) from $137.76   
  • New (5) from $137.76   
  • Used (2) from $168.74   

Overview

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.

Read More Show Less

Product Details

  • ISBN-13: 9781420064421
  • Publisher: Taylor & Francis
  • Publication date: 12/1/2008
  • Pages: 224
  • Product dimensions: 6.30 (w) x 9.30 (h) x 0.80 (d)

Table of Contents

Introduction

Relational Database Fundamentals

Introduction

Tables, Rows, and Columns

External and Internal Representations of Data

Advantages over Spreadsheets

Relationships among Tables

Entity Relationship Diagrams

Uniqueness

Sequences

Keys

Constraints

Indexes

Joining Tables

Normal Forms

Structured Query Language (SQL)

Introduction

Databases, Schemas, Tables, Rows and Columns

Create

Insert

Select

Update and Delete

SQL Functions

Domains, Triggers, and Views

Unions, Intersections, and Differences

Relational Database Management Systems (RDBMS)

Introduction

Standard SQL

A Sampling of Differences

Server and Client

Compatibility

Client and Web Applications

Introduction

Command Line Programs

Web-Based Applications

Client Applications

SQL Interfaces in Various Languages

Data Storage, Searching, and Manipulation

Introduction

General Schema Design Decisions

Sample Schema for Tracking Chemical Samples

Schemas for PubChem Data

Data Constraints and Data Integrity

Developing Complex SQL

Sub-Select Statements

Views

Computer Representations of Molecular Structures

Introduction

SMILES Representation of Molecular Structure

Extensions to SQL for Chemical Structures

SMARTS Representation of Molecular Searches

SMILES and SMARTS Quirks

SMILES and Inorganic Structures

Other SMILES Extensions

Input and Output of Molecular Structures

Useful SQL Extensions

SMILES as a SQL Data Type

Summary

Molecular Fragments and Fingerprints

Introduction

Fragments

Fingerprints

Similarity Measures

Computing Fragment-Based Properties

Reactions and Transformations

Introduction

Reaction SMILES

Transformations

Canonical Reaction SMILES

PostgreSQL Extensions

Introduction

Composite Data Types

Composite Data Type for Experimental Values

Array Data Types for Two- and Three-Dimensional Coordinates

Functions in Other Languages

Object RDBMS

Three-Dimensional Molecular Structure Tables

Introduction

Using Tables Instead of Files

Molfile and Other Common File Formats

Processing SDF Files

Using Tables Instead of Files in Client Programs

File Import, Export, and Conversions

Functions Using Three-Dimensional Atomic Coordinates

Conformations

Other Representations of Three-Dimensional Molecular Structure

More on Client and Web Interfaces to RDBMS

Introduction

Store All Possible Data in the RDBMS

Advanced SQL Techniques

R Programs

Applications

Introduction

Compound Registration

Experimental Chemical and Biological Data Integration

Data from External Sources

Utilities

Appendix

Introduction

Symbols and Bonds from SMILES

Normalizing Data

SQL Functions

Tables Used in Functions

Core Function Implementation for PostgreSQL

C Language PostgreSQL Functions

Database Utilities Dbutils

Loading Files into Simple Tables

Index

References appear at the end of each chapter.

Read More Show Less

Customer Reviews

Be the first to write a review
( 0 )
Rating Distribution

5 Star

(0)

4 Star

(0)

3 Star

(0)

2 Star

(0)

1 Star

(0)

Your Rating:

Your Name: Create a Pen Name or

Barnes & Noble.com Review Rules

Our reader reviews allow you to share your comments on titles you liked, or didn't, with others. By submitting an online review, you are representing to Barnes & Noble.com that all information contained in your review is original and accurate in all respects, and that the submission of such content by you and the posting of such content by Barnes & Noble.com does not and will not violate the rights of any third party. Please follow the rules below to help ensure that your review can be posted.

Reviews by Our Customers Under the Age of 13

We highly value and respect everyone's opinion concerning the titles we offer. However, we cannot allow persons under the age of 13 to have accounts at BN.com or to post customer reviews. Please see our Terms of Use for more details.

What to exclude from your review:

Please do not write about reviews, commentary, or information posted on the product page. If you see any errors in the information on the product page, please send us an email.

Reviews should not contain any of the following:

  • - HTML tags, profanity, obscenities, vulgarities, or comments that defame anyone
  • - Time-sensitive information such as tour dates, signings, lectures, etc.
  • - Single-word reviews. Other people will read your review to discover why you liked or didn't like the title. Be descriptive.
  • - Comments focusing on the author or that may ruin the ending for others
  • - Phone numbers, addresses, URLs
  • - Pricing and availability information or alternative ordering information
  • - Advertisements or commercial solicitation

Reminder:

  • - By submitting a review, you grant to Barnes & Noble.com and its sublicensees the royalty-free, perpetual, irrevocable right and license to use the review in accordance with the Barnes & Noble.com Terms of Use.
  • - Barnes & Noble.com reserves the right not to post any review -- particularly those that do not follow the terms and conditions of these Rules. Barnes & Noble.com also reserves the right to remove any review at any time without notice.
  • - See Terms of Use for other conditions and disclaimers.
Search for Products You'd Like to Recommend

Recommend other products that relate to your review. Just search for them below and share!

Create a Pen Name

Your Pen Name is your unique identity on BN.com. It will appear on the reviews you write and other website activities. Your Pen Name cannot be edited, changed or deleted once submitted.

 
Your Pen Name can be any combination of alphanumeric characters (plus - and _), and must be at least two characters long.

Continue Anonymously

    If you find inappropriate content, please report it to Barnes & Noble
    Why is this product inappropriate?
    Comments (optional)