Automatic interpretation of chemical structure diagrams

  • Joe R. McDaniel
  • Jason R. Balmuth
Conference paper
Part of the Lecture Notes in Computer Science book series (LNCS, volume 1072)


Chemical structure diagrams, just as in engineering drawings, maps, and other technical diagrams, consist of solid and dashed lines (bonds), characters (atom symbols), and other symbols such as brackets, parentheses, wedges (stereo-up bonds) or dashed wedges (stereo-down bonds). In addition to recognizing these low-level elements of such drawings, other artifacts may be present — bonds intersections may be crossings or atom nodes, character strings may represent underlying chemical structure, and circles are sometimes used to represent ring-alternating bonding — requiring a considerable knowledge base of chemistry to be able to interpret correctly. This paper discusses the general processes used in the program Kekulé 1 that embodies this interpretation ability with more detailed explanations of how some problems relating to polygon approximation, dashed line and dashed wedge finding, and optical character recognition were solved.


Line Segment Optical Character Recognition Zernike Moment Character String Fourier Descriptor 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer-Verlag Berlin Heidelberg 1996

Authors and Affiliations

  • Joe R. McDaniel
    • 1
  • Jason R. Balmuth
    • 1
  1. 1.PSI INTERNATIONAL, Inc.Baltimore

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