By R. Carbó-Dorca, P.G. Mezey
This quantity highlights the various advances in molecular similarity. Molecular similarity study is a dynamic box the place the quick move of rules and methodologies from the theoretical, quantum chemical and mathematical chemistry disciplines to effective algorithms and machine courses utilized in industrially very important functions is mainly obtrusive. those purposes usually function motivating elements towards new advances within the basic and theoretical fields, and the mix of highbrow problem and functional application offers mutual benefits to theoreticians and experimentalists. the purpose of this quantity is to give an outline of the present methodologies of molecular similarity reports, and to show new demanding situations, unsolved difficulties, and parts the place vital new advances could be anticipated.
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Extra info for Advances in Molecular Similarity, Volume 2
It must be mentioned here that QSI provides SL fuzzy relationship to the connections between the elements of QOS. See Ref. 36 for more details. This relationship can be extended to triple-density QSM involving three or more quantum objects. In the present discussion, all possible descriptions of similarity indices, computed by means of QSM manipulations, will necessarily belong to one or another of these two classes. A generalization of the initial QSI definition couple follows. C. Generalized QSI Both previous QSI definifions, as they appear in Eqs.
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Math. 1846, 30, 51-94. 30. ; Carb6-Dorca, R. Institute of Computational Chemistry, University of Girona, 1997. 31. See for example: Schmidt, M. ; Ruedenberg, K. J. Chem. Phys. 1979, 71, 3951-3962. 32. ; Riera, J. M. A General SCF Theory. Lecture Notes in Chemistry,Vol. 5; Springer-Veriag: Beriin, 1978. 33. See for example: Wilkinson, J. ; Reinsch, C. Linear Algebra; Springer- Veriag: BerUn, 1971. 34. ; Besalu, R. J. Math. Chem. 1993,13, 331-342. ; Carbd R. ; Kluwer: Dordrecht, 1996, pp. 229-248.
Advances in Molecular Similarity, Volume 2 by R. Carbó-Dorca, P.G. Mezey