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

Reporting on research at the University of Bayreuth into constructive combinatorics based on the use of finite groups actions, the book describes, extends, and applies methods of computer chemistry and chemoinformatics that can be used in generating molecular structure, elucidating structure, combinatorial chemistry, quantitative structure-property relations (QSPR), generating chemical patent libraries, and other applications. Among the topics are the basics of graphs and molecular graphs, advanced properties of molecular graphs, chirality, stereoisomers, supervised statistical learning, and case studies of computer-aided structure elucidation (CASE). Annotation c2014 Book News, Inc., Portland, OR (booknews.com)

A.Kerber, R.Laue, U. Bayreuth; M.Meringer, DLR Oberpfaffenhofen;C.Rucker, Leuphana U. Luneburg; E.Schymanski, EAWAG Dubendorf