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International Workshop on Graphics Recognition

GREC 1995: Graphics Recognition Methods and Applications pp 148–158Cite as

Automatic interpretation of chemical structure diagrams

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Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 1072))

Abstract

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.

Work on this project was supported in part by the National Cancer Institute under SBIR Grant 5 R44 CA47241.

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Authors and Affiliations

  1. PSI INTERNATIONAL, Inc., 810 Gleneagles Court, Suite 300, 21286, Baltimore, Maryland

    Joe R. McDaniel & Jason R. Balmuth

Authors
  1. Joe R. McDaniel
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  2. Jason R. Balmuth
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Editor information

Rangachar Kasturi Karl Tombre

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© 1996 Springer-Verlag Berlin Heidelberg

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McDaniel, J.R., Balmuth, J.R. (1996). Automatic interpretation of chemical structure diagrams. In: Kasturi, R., Tombre, K. (eds) Graphics Recognition Methods and Applications. GREC 1995. Lecture Notes in Computer Science, vol 1072. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-61226-2_13

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  • DOI: https://doi.org/10.1007/3-540-61226-2_13

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-61226-1

  • Online ISBN: 978-3-540-68387-2

  • eBook Packages: Springer Book Archive

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