Johann Gasteiger, Thomas Engel's Chemoinformatics: A Textbook PDF

By Johann Gasteiger, Thomas Engel

ISBN-10: 3527306811

ISBN-13: 9783527306817

ISBN-10: 3527601643

ISBN-13: 9783527601646

Content material:
Chapter 1 creation (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 information assets in Chemistry (pages 227–290): Dr. Thomas Engel
Chapter 6 looking Chemical buildings (pages 291–318): Nikolay Kochev, Valentin Monev and Ivan Bangov
Chapter 7 Calculation of actual and Chemical facts (pages 319–400):
Chapter eight Calculation of constitution Descriptors (pages 401–437): Lothar Terfloth
Chapter nine tools for information 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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Extra info for Chemoinformatics: A Textbook

Sample text

2. Atomic symbols are usually written directly behind the index of an atom. 3. Usually only the indices of the carbon atoms are written, not the symbols; hydrogen atoms can have, but do not need, an atom number 4. Bond types are described as follows: ª ± º for a single bond ª = º for a double bond ª # º for a triple bond ª ? º for any connection 5. Simplifications are allowed, such as writing alternating bonds as ª ±= º. 6. Commas separate branches and substituents. Applications ROSDAL is used in the Beilstein-DIALOG system [17] as a data exchange format.

Clearly, this is not the place to give a comprehensive introduction to IUPAC nomenclature. Interested readers should consult the literature cited in Refs. [4±6]. Our aim here is to provide some basic understanding of the IUPAC system. There are two basic rules for the nomenclature of organic compounds. First, the number of carbon atoms in the longest continuous aliphatic chain of carbon atoms has to be indicated. Branching of the skeleton, and the presence of rings, have to be specified by prefixes.

The drawing has to start at one of the nodes with an odd degree. 3 2 7 8 4 1 6 5 Isomorphism: If a labeled graph has n defined nodes, it can be represented by n! labeled graphs. In the example with n = 3, the six graphs are isomorphic. 1 2 3 1 3 2 2 1 3 2 3 1 3 2 1 3 1 2 see Fig. 2 Matrix Representations A graph can also be represented as a matrix. Thus, quite early on, matrix representations of molecular structures were explored. Their major advantage is that the calculation of paths and cycles can be performed easily by well-known matrix operations.

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Chemoinformatics: A Textbook by Johann Gasteiger, Thomas Engel


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