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3-D Searching and Numerical Analyses Applied to Files of Crystallographic Data: Methodologies, Examples, and Integration with 1-D and 2-D Techniques

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Chemical Structures 2

Abstract

Search queries in 3-D chemical information systems are usually formulated in terms of geometrical data items derived from an underlying 3-D co-ordinate set. A very wide range of distances, angles, puckering parameters, etc., are possible. The CSD program GSTAT will locate a fragment, calculate user specified geometry (and linear combinations thereof, if required) and select fragments on the basis of limiting values supplied for any of the derived parameter(s). Even then, statistical analyses of the multivariate data set G(Nf, Np)[Nf = no. of fragments retained, Np = no. of parameters specified] may be required to answer the 3-D query completely. Simple descriptive statistics, cluster analyses, principal component methods, correlation, regression, etc. are essential tools within GSTAT. Integration of 3-D searching with the 1-D and 2-D capabilities of CSD program QUEST are being effected via a 1:1 graph matching of chemical and crystallographic connection tables, to be followed by a careful generation of 3-D screening mechanisms. An improved statistics package is also being developed.

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Authors and Affiliations

  1. Cambridge Crystallographic Data Centre, University Chemical Laboratory, Lensfield Road, Cambridge, CB2 1EW, England

    Jean J. Galloy, Owen Johnson & David G. Watson

Authors
  1. Frank H. Allen
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  2. Olga Kennard
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  3. Jean J. Galloy
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  4. Owen Johnson
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  5. David G. Watson
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Editor information

Editors and Affiliations

  1. 6, Berwick Court Holmes Chapel, CW4 7HZ, Cheshire, UK

    Wendy A. Warr

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© 1993 Springer-Verlag Berlin Heidelberg

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Allen, F.H., Kennard, O., Galloy, J.J., Johnson, O., Watson, D.G. (1993). 3-D Searching and Numerical Analyses Applied to Files of Crystallographic Data: Methodologies, Examples, and Integration with 1-D and 2-D Techniques. In: Warr, W.A. (eds) Chemical Structures 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-78027-1_30

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  • DOI: https://doi.org/10.1007/978-3-642-78027-1_30

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-78029-5

  • Online ISBN: 978-3-642-78027-1

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