Mathematical Chemistry and Chemoinformatics
Autor: | Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski |
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EAN: | 9783110254075 |
eBook Format: | |
Sprache: | Englisch |
Produktart: | eBook |
Veröffentlichungsdatum: | 12.12.2013 |
Untertitel: | Structure Generation, Elucidation and Quantitative Structure-Property Relationships |
Kategorie: | |
Schlagworte: | Mathematical Chemistry; Chemoinformatics; Molecular Structure Generation; Mass Spectrometry; Molecular Graph; Combinatorial Chemistry; Molecular Descriptor; Quantitative Structure-Property Relationship; Molecular Structure Elucidation; Mass Spectra C |
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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.
A.Kerber, R.Laue, U. Bayreuth; M.Meringer, DLR Oberpfaffenhofen; C.Rücker, Leuphana U. Lüneburg; E.Schymanski, EAWAG Dübendorf