Abstract
Although in-house reaction database software packages with structural searching capabilities have been available for several years, they are primarily based on single-step reactions. Conventions have been adopted for many of these for the representation of multi-step reactions. However, at the time of this writing there exists no system which uses a general approach for searching multi-step reaction sequences, both within a single document, and for sequences which span multiple documents. A comparison of methods for how this can be achieved within the architecture of the Reaction Access System (REACCS) is described.
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References
Wipke, W.T.; Dill, J.; Hounshell, D.; Moock, T.E.; Grier, D. ‘Exploring Reactions With REACCS’. In Modern Approaches to Chemical Reaction Searching; Willett, P., Ed.; Gower: Aldershot, 1985; pp. 92–117.
Moock, T.E.; Nourse, J.G.; Grier, D.; Hounshell, W.D. ‘The Implementation of Atom- Atom Mapping and Related Features in the Reaction Access System (REACCS)’. In Chemical Structures: The International Language of Chemistry; Warr, W. A., Ed.; Springer-Verlag: Heidelberg, 1988; pp. 303–314.
Moock, T.E.; Grier, D.L.; Hounshell, W.D.; Grethe, G.; Cronin, K.; Nourse, J.G.; Theodosiou, J. ‘Similarity Searching in the Organic Reaction Domain’. Tetrahedron Comput. Methodol. 1988, 1, 117–128.
Blower, P.E.; Dana, R.C. ‘Creation of a Chemical Reaction Database from the Primary Literature’. In Modern Approaches to Chemical Reaction Searching; Willett, P., Ed.; Gower: Aldershot, 1985; pp. 146–164.
Blower, P.E.; Chapman, S.W.; Dana, R.C.; Erisman, H.J.; Hartzler, D.E. ’Machine Generation of Multi-step Reactions in a Document from Single-step Input Reactions’. In Chemical Structures: The International Language of Chemistry; Warr, W.A., Ed.; Springer-Verlag: Heidelberg, 1988; pp. 399–408.
Similarity and Clustering in Chemical Information Systems; Willett, P.; Research Studies Press: Letchworth, 1987.
Fugmann, R.; Ploss, G.; Winter, J.H. ‘Supply of Information on Chemical Reactions. An Advanced, Topology-Based Method’. J. Chem. Inf. Comput. Sci. 1988, 28, 47–53.
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© 1993 Springer-Verlag Berlin Heidelberg
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Christie, B., Moock, T. (1993). Multistep Reaction Schemes in the Reaction Access System (REACCS). In: Warr, W.A. (eds) Chemical Structures 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-78027-1_41
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DOI: https://doi.org/10.1007/978-3-642-78027-1_41
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