caa a22 4500 465754686 CHVBK 20180323111844.0 cr unu---uuuuu 170327e19901201xx s 000 0 eng 10.1007/BF01170011 doi (NATIONALLICENCE)springer-10.1007/BF01170011 Randić Milan Department of Mathematics and Computer Science, Drake University, 50311, Des Moines, Iowa, USA aut The nature of chemical structure [Elektronische Daten] [Milan Randić] We briefly discuss chemical structure as an object of mathematical characterization and list various structural invariants suitable for such a characterization. We restrict our attention to modeling compounds as graphs and examine several diverse structure-property-activity problems as an illustration of different mathematical analyses. Specifically, we consider: (1) the equivalence of an apparent quantum chemical problem as a graph theoretitcal decomposition (the analysis of diamagnetic susceptibility); (2) partial order as a tool for the illustration of regularities in isomeric variation of molecular properties (boiling points in alkanes); (3) ranking of structures as a tool in a search for biologically active substructures, illustrated on mutagenicity of nitrosamines; and (4) construction of search vectors as a tool for finding structures with a prescribed property. We end the discussion by pointing out advantages of mathematical descriptors versus physicochemical properties as descriptors. In conclusion, we focus attention on two problems facing graph theoretical approaches to chemical structure: How to incorporate differences between heteroatoms into molecular graphs, and how to incorporate spatial characteristics of chemical compounds into graph theoretical approaches. Finally, we generalize the traditional graph theoretical approaches, based on graphs and weighted graphs, to physicochemical matrices associated with molecular systems and point out the potential role that structural invariants play in discussions of molecular properties. Within this more general point of view, the quantum chemical computations produce but a fraction of the possible structural invariants that one may consider for a given system. J.C. Baltzer AG, Scientific Publishing Company, 1990 Journal of Mathematical Chemistry Kluwer Academic Publishers 4/1(1990-12-01), 157-184 0259-9791 4:1<157 1990 4 10910 https://doi.org/10.1007/BF01170011 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01170011 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Randić Milan Department of Mathematics and Computer Science, Drake University, 50311, Des Moines, Iowa, USA aut NATIONALLICENCE 773 0- Journal of Mathematical Chemistry Kluwer Academic Publishers 4/1(1990-12-01), 157-184 0259-9791 4:1<157 1990 4 10910 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer