Molecular Information File dictionary (MIF)
Allen, F. H.,
Barnard, J. M.,
Cook, A. P. F. and
Hall, S. R.,
International Tables for Crystallography
(2006).
Vol. G,
ch. 4.8,
pp. 467-470
[ doi:10.1107/97809553602060000748 ]
Specification of the Molecular Information File (MIF)
Allen, F. H.,
Barnard, J. M.,
Cook, A. P. F. and
Hall, S. R.,
International Tables for Crystallography
(2006).
Vol. G,
ch. 2.4,
pp. 44-52
[ doi:10.1107/97809553602060000730 ]
and Retrieval (STAR) File syntax (
Hall, 1991 ;
Hall & Spadaccini, 1994).
This chapter describes the initial core data definitions of a universal exchange format for chemistry, the Molecular Information File (MIF: Allen et al., 1995 ...
Introduction
Allen, F. H.,
Barnard, J. M.,
Cook, A. P. F. and
Hall, S. R.,
International Tables for Crystallography
(2006).
Vol. G,
Section 2.4.1,
pp. 44-44
[ doi:10.1107/97809553602060000730 ]
STAR) File syntax (
Hall, 1991 ;
Hall & Spadaccini, 1994).
This chapter describes the initial core data definitions of a universal exchange format for chemistry, the Molecular Information File (MIF: Allen et al., 1995), that arose from ...
Data identification
Allen, F. H.,
Barnard, J. M.,
Cook, A. P. F. and
Hall, S. R.,
International Tables for Crystallography
(2006).
Vol. G,
Section 2.4.4.1,
pp. 45-45
[ doi:10.1107/97809553602060000730 ]
[
more
results from section 2.4.4 in volume G]
Bonding conventions
Allen, F. H.,
Barnard, J. M.,
Cook, A. P. F. and
Hall, S. R.,
International Tables for Crystallography
(2006).
Vol. G,
Section 2.4.6,
pp. 48-48
[ doi:10.1107/97809553602060000730 ]
Stereochemistry and geometry at stereogenic centres
Allen, F. H.,
Barnard, J. M.,
Cook, A. P. F. and
Hall, S. R.,
International Tables for Crystallography
(2006).
Vol. G,
Section 2.4.8,
pp. 48-50
[ doi:10.1107/97809553602060000730 ]
Atoms, bonds and molecular representations
Allen, F. H.,
Barnard, J. M.,
Cook, A. P. F. and
Hall, S. R.,
International Tables for Crystallography
(2006).
Vol. G,
Section 2.4.5,
pp. 47-48
[ doi:10.1107/97809553602060000730 ]
are grouped according to purpose or, as referred to in the DDL dictionary language (
Hall & Cook, 1995), by category. Categories are formally specified in the MIF dictionary using the data attribute _category but they may also be identified ...
Structural templates
Allen, F. H.,
Barnard, J. M.,
Cook, A. P. F. and
Hall, S. R.,
International Tables for Crystallography
(2006).
Vol. G,
Section 2.4.7,
pp. 48-48
[ doi:10.1107/97809553602060000730 ]
Historical background
Allen, F. H.,
Barnard, J. M.,
Cook, A. P. F. and
Hall, S. R.,
International Tables for Crystallography
(2006).
Vol. G,
Section 2.4.2,
pp. 44-45
[ doi:10.1107/97809553602060000730 ]
approach was adopted as the international standard in 1990 and published by
Hall et al. (1991). Although the small-molecule CIF is able to store a representation of 2D chemical topology, its data definitions do not meet all the needs ...
Conclusion
Allen, F. H.,
Barnard, J. M.,
Cook, A. P. F. and
Hall, S. R.,
International Tables for Crystallography
(2006).
Vol. G,
Section 2.4.10,
pp. 51-51
[ doi:10.1107/97809553602060000730 ]
