Microchimica Acta

, Volume 89, Issue 1–6, pp 411–421 | Cite as

Computer generation of chemical structures from known fragments

  • Marko Razinger
  • Jure Zupan
  • Marjana Novič
Article
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Revised:

Abstract

The interactive generation of chemical structures from given fragments is described and discussed. It is implemented as a part of our expert system CARBON, based on C-13 NMR spectra. As it is designed, this program can also be a useful tool in the structure elucidation process when information on parts of the structure is obtained by other means (IR, mass and other spectrometries, chemical analysis, other relevant information). The topological characteristics of candidate fragments are first chosen interactively and then the elements are connected in all topologically possible ways. In the following step, the topological building blocks are substituted by chemical structural fragments resulting in a set of all chemical structures consistent with the input information.

Key words

structure generation fragments graph theory 
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Copyright information

© Springer-Verlag 1987

Authors and Affiliations

  • Marko Razinger
    • 1
  • Jure Zupan
    • 1
  • Marjana Novič
    • 1
  1. 1.Boris Kidrič Institute of ChemistryLjubljanaJugoslavia

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