Integrating Chemical Structures into an Extended Relational Database System

  • Thomas R. Hagadone
  • Michael S. Lajiness


This paper proposes extensions to the relational database model that allow chemical structure and other complex data types to be included in a relational database. It is argued that this approach provides benefits over the common practice of storing chemical structures in a chemical database system and associated research data in a relational or other general database system. The design, implementation, and usage patterns of an extended relational system are discussed in the context of the Upjohn Cousin compound information system. Emerging extensibility features that support the proposed approach within commercially available database systems are reviewed.


Registry Number Character String Original Query Full Structure Abstract Data Type 
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.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Ahrens, E. K. F. ‘Customisation for Chemical Database Applications’. In Chemical Structures: The International Language of Chemistry; Warr, W.A., Ed.; Springer- Verlag: Berlin, 1988; pp. 97–111.Google Scholar
  2. 2.
    Hagadone, T. R. ‘Current Approaches and New Directions in the Management of In- House Chemical Structure Databases’. In Chemical Structures: The International Language of Chemistry; Warr, W.A., Ed.; Springer-Verlag: Berlin, 1988; pp. 23–41.Google Scholar
  3. 3.
    Database Language - SQL; Technical Committee on Database, X3H2; American National Standards Institute: New York, 1986.Google Scholar
  4. 4.
    Howe, W. J.; Hagadone, T. R. ‘Molecular Structure Searching: Computer Graphics and Query Entry Methodology’. J. Chem. Inf. Comput. Sci. 1982, 22, 8–15.CrossRefGoogle Scholar
  5. 5.
    Hagadone, T. R.; Howe, W. J. ‘Molecular Substructure Searching: Minicomputer-based Query Execution’. J. Chem. Inf. Comput. Sci. 1982, 22, 182–186.CrossRefGoogle Scholar
  6. 6.
    An Introduction to Database Systems ; Date, C.J.; 3rd Ed.; Addison-Wesley: Reading, Massachusetts, 1982.Google Scholar
  7. 7.
    Stonebraker, M. ‘Adding Semantic Knowledge to a Relational Database System’. In On Conceptual Modelling’, Brodie, M. L.; Mylopoulos, J.; Schmidt, J. W., Eds; Springer- Verlag: New York, 1984; pp. 333–343.CrossRefGoogle Scholar
  8. 8.
    Stonebraker, M. ‘Inclusion of New Types in Relational Data Base Systems’. In Proceedings of IEEE/Data Engineering 1986, 262–269.Google Scholar
  9. 9.
    Barnard, J. M. ‘Problems of Substructure Search and their Solution’. In Chemical Structures: The International Language of Chemistry; Warr, W.A., Ed.; Springer- Verlag: Berlin, 1988; pp. 113–126.Google Scholar
  10. 10.
    Similarity and Clustering in Chemical Information Systems; Willett, P.; Research Studies Press: Letchworth, 1987.Google Scholar
  11. 11.
    Codd, E. ‘A Relational Model of Data for Large Shared Data Banks’. Commun. ACM 1970, 13, 377–387.CrossRefGoogle Scholar
  12. 12.
    Codd, E. ‘Extending the Database Relational Model to Capture More Meaning’. ACM Transactions on Database Systems 1979, 4, 397–434.CrossRefGoogle Scholar
  13. 13.
    Carey, M., Ed. ‘Special Issue on Extensible Database Systems’. Database Engineering, 1987.Google Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1993

Authors and Affiliations

  • Thomas R. Hagadone
    • 1
  • Michael S. Lajiness
    • 1
  1. 1.The Upjohn CompanyKalamazooUSA

Personalised recommendations