Abstract
A lattice model of the spatial structure of a molecule is suggested. A broken line is constructed to characterize atoms and molecular fragments. The line is a spiral (left or right) embracing the whole lattice containing the molecule. The mutual arrangement of molecular fragments along the broken line is described by a molecular code. The code contains all the necessary information about molecular conformation and configuration in compressed form. Comparing the codes makes it possible to evaluate the structural similarity and dissimilarity of molecules. For example, one can easily estimate the chirality level for enantiomers. Using this approach is demonstrated on various model structures.
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Additional information
A. V. Bogatskii Physicochemical Institute, Ukrainian Academy of Sciences. Odessa State University. Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 3, pp. 541–546, May–June, 1998.
This work was supported by INTAS grant INTAS-UA 95-0060.
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Kuzmin, V.E., Artemenko, A.G. Analysis of molecular chirality using the lattice model of spatial structure. J Struct Chem 39, 442–446 (1998). https://doi.org/10.1007/BF02873656
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DOI: https://doi.org/10.1007/BF02873656