Get 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 advent (pages 1–13): Prof. Dr. Johann Gasteiger
Chapter 2 illustration of chemical substances (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 resources in Chemistry (pages 227–290): Dr. Thomas Engel
Chapter 6 looking Chemical constructions (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 facts 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

Example text

Some fundamental definitions of graph theory are given in Table 2-4. 1 2 Representation of Chemical Compounds Table 2-4. Some basic definitions for graph theory. Graph theory term Graph Nodes (dots) are adjacent when they are connected by the same edge. , with digits), the graph is termed labeled. In the example, node 1 is adjacent to node 2 but not to node 3. 1 2 3 The degree (or valency) of a node is determined by the number of distinct edges that end in a given node. , nodes 1 and 3 have the degree 1, and node 2 has the degree 2).

2 Chemical Nomenclature Classification of different languages. Examples of the languages are given in the bottom line of boxes. Figure 2-2. 2 Chemical Nomenclature Nomenclature is the compilation of descriptions of things and technical terms in a special field of knowledge, the vocabulary of a technical language. In the history of chemistry, a systematic nomenclature became significant only rather late. In the early times of alchemy, the properties of the substance or its appearance played a major role in giving a compound a name.

Conversely, a disconnected graph (null graph) contains isolated nodes without edges (in chemistry, these may be mixtures of compounds or collections of substructures). , a weighted orientation). Structure diagrams are undirected graphs. A graph is complete if all the nodes are connected (adjacent) to all the other nodes. A graph is planar if it can be drawn on a plane without edges crossing, with intersections only at the edges (independently of how it is drawn). For example, cubane can be drawn as a planar graph.

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Chemoinformatics: A Textbook by Johann Gasteiger, Thomas Engel

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