By Gasteiger J., Engel T. (eds.)
This primary paintings to be dedicated completely to this more and more importantfield, the "Textbook" offers either an in-depth and comprehensiveoverview of this fascinating new quarter. Edited through Johann Gasteiger andThomas Engel, the publication presents an creation to the representationof molecular constructions and reactions, info forms and databases/datasources, seek equipment, tools for facts research in addition to suchapplications as constitution elucidation, response simulation, synthesisplanning and drug layout. A hands-on strategy with step-by-steptutorials and distinctive descriptions of software program instruments and Internetresources permits quick access for rookies, complex clients andlecturers alike. For a extra designated presentation, clients are referredto the "Handbook of Chemoinformatics", in order to be publishedseparately. Johann Gasteiger is the recipient of the 1991Gmelin-Beilstein Medal of the German Chemical Society forAchievements in machine Chemistry, and the Herman Skolnik Award ofthe department of Chemical details of the yankee Chemical Society(ACS) in 1997. Thomas Engel joined the learn team headed byJohann Gasteiger on the college of Erlangen-Nuremberg and is aspecialist in chemoinformatics.
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Carbon atoms are shown in the notation only by digits. The other types of atoms carry, in addition, their atomic symbol. In order to describe the bonds between atoms, bond symbols are inserted between the atom numbers. Branches are marked and separated from the other parts of the code by commas [15, 16] (Figure 2-9). The ROSDAL linear notation is unambiguous but not unique. 3 Line Notations Figure 2-9. notation. A possible ROSDAL code for phenylalanine in a) a complete and b) a compressed The sequence for setting up a ROSDAL notation is: 1.
The heyday of line notations were between 1960 and 1970. A chemist, trained in this line notation, could enter the code of large molecules faster than with a structure-editing program. 4, only the four most popular line notations, Wiswesser (WLN), ROSDAL, SMILES, and Sybyl (SLN), are discussed. Whereas WLN is now almost obsolete, SMILES is quite an important representation and is widely used (Figure 2-7). Figure 2-7. Different line notations for the structure diagram of phenylalanine. 1 Wiswesser Line Notation The Wiswesser Line Notation (WLN) was introduced in 1946, in order to organize and to systematically describe the cornucopia of compounds in a more concise manner.
1 Graph Theory Another approach applies graph theory. The analogy between a structure diagram and a topological graph is the basis for the development of graph theoretical algorithms to process chemical structure information [33±35]. In mathematical terms, the structure diagrams drawn by a chemist, can be considered as ordinary graphs. Graphs consist of nodes (vertices), which are the atoms, and edges, which are the bonds. In organic chemistry, these graphs are often simplified by representing the carbon atoms only as the point where connecting lines meet, the edges (bonds) (Figure 2-10).