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Recognition of Large Structural Fragments of Organic Compounds by Fast Clusterization of IR Search Result Structures

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Abstract

The results of clusterization of structural formulas (molecular graphs) are given for compounds selected by the IR spectroscopy retrieval system. The molecular graphs are described in terms of vectors (full sets of nonisomorphic linked k-vertex fragments). Analysis of the search result (SR) (30 compounds from 100 compounds used as an example) revealed an average of five classes each containing three graphs. For graphs from individual classes, analysis of common subgraphs yielded a large connected fragment of the compound investigated by its IR spectrum (96 cases). Vector description provides fast solution of the problem.

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Authors and Affiliations

  1. N. N. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, Russia

    B. G. Derendyaev, T. F. Bogdanova & V. N. Piottukh-Peletskii

  2. S. L. Sobolev Institute of Mathematics, Siberian Branch, Russian Academy of Sciences, Novosibirsk

    L. I. Makarov

Authors
  1. B. G. Derendyaev
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  2. T. F. Bogdanova
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  3. L. I. Makarov
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  4. V. N. Piottukh-Peletskii
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Derendyaev, B.G., Bogdanova, T.F., Makarov, L.I. et al. Recognition of Large Structural Fragments of Organic Compounds by Fast Clusterization of IR Search Result Structures. Journal of Structural Chemistry 44, 581–586 (2003). https://doi.org/10.1023/B:JORY.0000017933.37676.e5

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  • DOI: https://doi.org/10.1023/B:JORY.0000017933.37676.e5

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