The first work to be devoted entirely to this increasingly important field, this book provides both an in-depth and comprehensive overview of this exciting new area. Edited by Johann Gasteiger and Thomas Engel, it provides an introduction to the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as such applications as structure elucidation, reaction simulation, synthesis planning and drug design. A hands-on approach with step-by-step tutorials and detailed descriptions of software tools and Internet resources allows easy access for newcomers, advanced users and lecturers alike.
Contents
1. Introduction
2. Representation of Chemical Compounds
3. Representation of Chemical Reactions
4. The Data
5. Databases and Data Sources in Chemistry
6. Searching Cheimcal Structures
7. Calculation of Physical and Chemical Data
8. Calculation of Structure Descriptors
9. Methods for Data Analysis
10. Applications
11. Future Directions
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