Chemoinformatics: A Textbook by Johann Gasteiger, Thomas Engel

By Johann Gasteiger, Thomas Engel

Content material:
Chapter 1 advent (pages 1–13): Prof. Dr. Johann Gasteiger
Chapter 2 illustration of chemicals (pages 15–168): Dr. Thomas Engel
Chapter three illustration of Chemical Reactions (pages 169–202): Prof. Dr. Johann Gasteiger
Chapter four the information (pages 203–226): Giorgi Lekishvili
Chapter five Databases and knowledge assets in Chemistry (pages 227–290): Dr. Thomas Engel
Chapter 6 looking out Chemical buildings (pages 291–318): Nikolay Kochev, Valentin Monev and Ivan Bangov
Chapter 7 Calculation of actual and Chemical information (pages 319–400):
Chapter eight Calculation of constitution Descriptors (pages 401–437): Lothar Terfloth
Chapter nine tools for info research (pages 439–485): U. Burkard
Chapter 10 purposes (pages 487–622): Thomas Kleinoder, Aixia Yan, Simon Spycher, Markus Hemmer, Joao Aires de Sousa and Lothar Terfloth
Chapter eleven destiny instructions (pages 623–625): Prof. Dr. Johann Gasteiger

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Sample text

Four basic approaches are introduced in the following sections: trivial nomenclature; systematic nomenclature; chemical notation; and mathematical notation of chemical structures. Before discussing the different ways of representing a chemical compound, some terms have to be defined concerning the reproducibility or transformation of structures and notations. 2 Representation of Chemical Compounds Figure 2-1. Hierarchical scheme for representations of a molecule with different contents of structural information.

2 Representation of Chemical Elements Until the 17th century such fundamental chemical terms as element, compound, or mixture had no clear definitions. The development of atomic theory, and thus the concomitant improved insight into the nature of matter, gave these terms a clearer basis. In the 18th century, the characteristics of the elements were investigated in more detail. One result was the first table of equivalent weights, drawn up by Dalton in 1805. With the gradual acceptance of atomic theory, the relationships between atomic weight and the characteristics of chemical elements were recognized.

Four basic approaches are introduced in the following sections: trivial nomenclature; systematic nomenclature; chemical notation; and mathematical notation of chemical structures. Before discussing the different ways of representing a chemical compound, some terms have to be defined concerning the reproducibility or transformation of structures and notations. 2 Representation of Chemical Compounds Figure 2-1. Hierarchical scheme for representations of a molecule with different contents of structural information.

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