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Author Kerber, Adalbert,
Title Mathematical chemistry and chemoinformatics : structure generation, elucidation, and quantitative structure-property relationships / by Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski.
Imprint Berlin ; Boston : Walter de Gruyter GmbH & Co., KG, [2014]

Author Kerber, Adalbert,
Subject Cheminformatics.
Chemistry -- Mathematics.
Alt Name Laue, Reinhard,
Meringer, Markus,
Rücker, Christoph,
Schymanski, Emma, 1980-
Description 1 online resource (xxx, 491 pages) : illustrations (some color)
polychrome rdacc
Bibliography Note Includes bibliographical references (pages 460-474) and index.
Contents Preface; Contents; List of figures; List of tables; List of symbols; Introduction and outline; 1 Basics of graphs and molecular graphs; 1.1 Graphs; 1.1.1 Labeled graphs; 1.1.2 Unlabeled graphs; 1.2 Molecular graphs, constitutional isomers; 1.2.1 Atom states in organic chemistry; 1.2.2 Constitutional isomers; 1.2.3 The existence of molecular graphs; 1.3 Group actions on molecular graphs; 1.3.1 Counting unlabeled structures; 1.3.2 Counting by weight; 1.3.3 Constructive methods; 1.3.4 Generating samples; 2 Advanced properties of molecular graphs; 2.1 Substructures.
2.1.1 Graph-theoretical elements2.1.2 Subgraphs and their embeddings; 2.2 Molecular substructures; 2.2.1 Ambiguous molecular graphs; 2.2.2 Substructure restrictions; 2.3 Chemical reactions; 2.4 Mesomerism; 2.5 Existing chemical compounds; 2.6 Molecular descriptors; 2.6.1 Arithmetical descriptors; 2.6.2 Topological descriptors; 2.6.3 Geometrical descriptors; 3 Chirality; 3.1 Orientation and chirality; 3.1.1 Barycentric placement of molecules in space; 3.1.2 Symmetry operations, the point group; 3.1.3 Chirality and handedness; 3.2 Permutational isomers; 3.2.1 Counting permutational isomers.
3.2.2 Permutational isomers by content3.2.3 Enumeration by symmetry; 3.2.4 Constructive aspects; 4 Stereoisomers; 4.1 Basic stereochemistry; 4.1.1 Symmetry, the orientational automorphism group; 4.1.2 Partial orientation functions (POFs); 4.1.3 Generation of abstract POFs; 4.1.4 Tests for chemical realizability; 4.2 Radon partitions; 4.3 Binary Grassmann-Plücker relations; 4.4 Chemical conformation and cyclohexane; 4.5 Perspectives; 5 Molecular structure generation; 5.1 Formula-based structure generation; 5.1.1 Orderly generation of simple graphs; 5.1.2 Introducing constraints.
5.1.3 Variations and refinements5.1.4 From simple graphs to multigraphs; 5.1.5 Applying the Homomorphism Principle; 5.1.6 Orderly generation; 5.1.7 Beyond orderly generation; 5.2 Constrained generation and fuzzy formulas; 5.2.1 Restrictions for a molecular formula; 5.2.2 Structural restrictions; 5.3 Reaction-based structure generation; 5.3.1 Libraries of permutational isomers; 5.3.2 Attaching substituents to a central molecule; 5.3.3 Generation using the network principle; 5.3.4 Generation of MS fragments; 5.3.5 Construction using the network principle; 5.3.6 Combinatorial libraries.
5.3.7 Ugi's seven component reaction5.4 Generic structural formulas; 5.4.1 A simple generic structural formula; 5.4.2 Patents in chemistry; 5.5 Canonizing molecular graphs; 5.5.1 Initial classification; 5.5.2 Iterative refinement; 5.5.3 Labeling by backtracking; 5.5.4 Pruning the backtrack tree; 5.5.5 Profiting from symmetry; 5.6 Data structures for molecular graphs; 6 Supervised statistical learning; 6.1 Variables and predicting functions; 6.1.1 Regression and classification; 6.1.2 Validation of the predicting function; 6.1.3 Preprocessing of data; 6.1.4 Selection of variables.
Summary This work provides an introduction to mathematical modeling of molecules and its applications (structure generation, elucidation, evaluation; QSAR/QSPR etc.). It contains exercises and explanations of software packages in chemoinformatics that can be used directly via an online login code. It is aimed at users of structure generation and corresponding methods, but also for teaching and learning chemoinformatics and for software designers.
Note Online resource; title from PDF title page (De Gruyter, viewed on Dec. 10, 2013).
ISBN 9783110254075 (electronic bk.)
3110254077 (electronic bk.)
9783110300079 (print)
3110300079 (print)
OCLC # 865012006
Additional Format Print version: Kerber, Adalbert. Mathematical chemistry and chemoinformatics. Berlin ; Boston : Walter de Gruyter GmbH & Co., KG, [2013] 9783110300079 (DLC) 2013025481 (OCoLC)853287143

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