Abstract:This chapter presents a review of whole-molecule descriptors obtained from two-dimensional chemical structure. The sections include a short overview of the mathematical foundation (graph theory) that is behind the calculation of topological descriptors. A concise overview, together with practical calculated examples, is provided for major classes of 2-D descriptors, including topological indices, information content descriptors, electrotopological descriptors, and autocorrelation descriptors. Numerous examples… Show more
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