Abstract
Beilstein Online is a comprehensive online database of organic chemical compounds and their reported chemical and physical properties. The database, which corresponds to the Beilstein Handbook of Organic Chemistry and covers the chemical literature from 1830, is available online on STN International and Dialog. This paper describes the structure registration system, which has been developed at the Beilstein Institute and used in the construction of this database. The paper concentrates on the treatment of tautomerism and stereochemistry, the connection table format in which structures are processed and delivered to online hosts, and the range of alternative delivery formats which are available for in-house use. Extension of the registration system and data structures for organometallic and inorganic substances in support of the Gmelin online database are also described.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Beilstein Online Database ; Heller, S., Ed.; ACS Symposium Series 436; American Chemical Society: Washington, 1990.
Jochum, C. ‘Building a Structure-Oriented Numerical Factual Database’. In Chemical Structures: The International Language of Chemistry; Warr, W.A., Ed.; Springer- Verlag: Berlin, 1988, pp. 187–193.
Details of individual programs may be obtained from the Computing Division, Beilstein Institute, Varrentrappstr. 40-42, W-6000 Frankfurt, Germany.
Dittmar, P.G.; Stobaugh, R.E.; Watson, C.E. ‘The Chemical Abstracts Registry System. I. General Design’. J. Chem. Inf. Comput. Sci. 1976, 16, 111–121, and subsequent papers.
Barnard, J.M.; Jochum, C.; Welford, S.M. In Chemical Structure Information Systems; Warr, W.A., Ed.; ACS Symposium Series No. 400; American Chemical Society: Washington, 1989, pp. 76–81.
Stereochemical Descriptors in the Beilstein Handbook of Organic Chemistry, printed in the preface to each volume of the Beilstein Handbook, or available separately from Springer-Verlag.
Morgan, H.L. ‘The Generation of a Unique Machine Description for Chemical Structures - a Technique Developed at Chemical Abstracts Service’. J. Chem. Doc. 1965, 5, 107–113.
Welford, S.M. ‘Die Beilstein Datenstruktur für organische Verbindungen’. In Software Entwicklung in der Chemie 1; Proceedings des Workshops ‘Computer in der Chemie’, Hochfilzen/Tirol, 19–21 November 1986; Gasteiger, J., Ed.; Springer-Verlag: Berlin, Heidelberg, 1987, pp. 5–11.
A complete description of the SDF/BRCT format can be obtained from the Computing Division, Beilstein Institute, Varrentrappstr. 40–42, W-6000 Frankfurt, Germany.
Hicks, M.G. ‘Substructure Search Systems for Large Chemical Databases’. In Software Entwicklung in der Chemie 3; Proceedings des Workshops ‘Computer in der Chemie’, Tübingen, November 1988; Gauglitz, G., Ed.; Springer-Verlag: Berlin, 1989, pp. 9–23.
Loening, K.L. ‘Conventions, Practices and Pitfalls in Drawing Chemical Structures’. In Chemical Structures: The International Language of Chemistry; Warr, W.A., Ed.; Springer-Verlag: Berlin, 1988, pp. 413–423.
Mockus, J.; Stobaugh, R. E. ‘The Chemical Abstracts Service Chemical Registry System. VII. Tautomerism and Alternating Bonds’. J. Chem. Inf. Comput. Sci. 1980, 20, 18–22.
Welford, S.M. ‘Tautomer Processing in the Beilstein Registry System’. In Software Entwicklung in der Chemie 2; Proceedings des Workshops ‘Computer in der Chemie’, Hochfilzen/Tirol, 18–20 November 1987; Gasteiger, J., Ed.; Springer-Verlag: Berlin, 1988, pp. 35–43.
Wipke, W.T.; Dyott, T.M. ‘Simulation and Evaluation of Chemical Synthesis. Computer Representation and Manipulation of Stereochemistry’. J. Am. Chem. Soc. 1974, 96, 4825–4834.
Wipke, W.T.; Dyott, T.M. ‘Stereochemically Unique Naming Algorithm’. J. Am. Chem. Soc. 1974, 96, 4834–4842.
Petrarca, A.E.; Lynch, M.F.; Rush, J.E. ‘A Method for Generating Unique Computer Structural Representations of Stereoisomers’. J. Chem. Doc. 1967, 7, 154–165.
Moreau, G. ‘A Topological Code for Molecular Structures. A Modified Morgan Algorithm’. Nouv. J. Chim. 1980, 4, 17–22.
Choplin, F.; Marc, R.; Kaufmann, G.; Wipke, W.T. ‘Computer Design of Synthesis in Phosphorus Chemistry: Automatic Treatment of Stereochemistry’. J. Chem. Inf. Comput. Sci. 1978, 18, 110–118.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1993 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Welford, S., Jochum, C. (1993). Chemical Structure Registration for Beilstein Online. In: Warr, W.A. (eds) Chemical Structures 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-78027-1_14
Download citation
DOI: https://doi.org/10.1007/978-3-642-78027-1_14
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-78029-5
Online ISBN: 978-3-642-78027-1
eBook Packages: Springer Book Archive