Mathematical Chemistry and Chemoinformatics ：Structure Generation, Elucidation and Quantitative Structure-Property Relationships

Publication subTitle ：Structure Generation, Elucidation and Quantitative Structure-Property Relationships

Author： Adalbert Kerber Reinhard Laue Markus Meringer Christoph Rücker Emma Schymanski

Publisher： De Gruyter‎

Publication year： 2013

E-ISBN: 9783110254075

P-ISBN(Paperback): 9783110300079

Subject： O6-05 chemical relationship with other subjects

Keyword： Mathematical Chemistry Chemoinformatics Molecular Structure Generation Mass Spectrometry Molecular Graph Combinatorial Chemistry Molecular Descriptor Quantitative Structure-Property Relationship Molecular Structure Elucidation Mass Spectra Classification

Language： ENG

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Description

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.

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