International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

International Tables for Crystallography (2006). Vol. G, ch. 2.4, p. 45

Section 2.4.3. MIF objectives

F. H. Allen,a* J. M. Barnard,b A. P. F. Cookb and S. R. Hallc

aCambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, England,bBCI Ltd, 46 Uppergate Road, Stannington, Sheffield S6 6BX, England, and cSchool of Biomedical and Chemical Sciences, University of Western Australia, Crawley, Perth, WA 6009, Australia
Correspondence e-mail:  allen@ccdc.cam.ac.uk

2.4.3. MIF objectives

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Molecular information embraces a broad spectrum of data related to chemical and molecular structure. It includes both individual and linked data items, inter alia spectroscopic measurements, thermochemical data, electrochemical properties, crystal structure information and so on. These items represent the data descriptors of molecular chemistry and it is intended that all of these will eventually be accommodated in the MIF approach. However, the initial MIF implementation (Allen et al., 1995[link]), summarized in this chapter, treated only the important core information: the data items needed to specify the connectivity and stereochemistry of molecules and their 2D and 3D spatial representations. The MIF data items needed for more extensive applications must, in the future, involve the collaborative efforts of informatics and database experts from chemical industry and academia.

A dictionary of the initial MIF core data items described in this paper is given in Chapter 4.8[link] . This is the abbreviated text version of the definition attributes contained in the electronic dictionary file. The core MIF data items provide descriptors for representing the 2D connectivity of a molecule or substructure, the conventions for relative or absolute stereochemical relationships, and the coordinates and conventions used for the generation of 2D and 3D graphical depictions. These data items apply to complete molecules, or to substructures with incomplete or variable attributes. As a consequence they are well suited for query definitions in substructure search systems, a feature that will be discussed later in this chapter.

References

Allen, F. H., Barnard, J. M., Cook, A. P. F. & Hall, S. R. (1995). The Molecular Information File (MIF): core specifications of a new standard format for chemical data. J. Chem. Inf. Comput. Sci. 35, 412–427.








































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