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 Results for articles by Cook, A. P. F.   page 1 of 2 pages.
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, p. 44 [ doi:10.1107/97809553602060000730 ]
... universal formalism through which chemists communicate with each other on a daily basis and document their results. In common with scientists ... the modern chemist. Computationally, the 2D diagram is treated as a mathematical graph (Harary, 1972). The nodes of the graph ... graph isomorphism), and for the location of chemical substructures within a complete chemical graph (sub-graph isomorphism) (e.g. Feldmann et ...

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 ]
... Molecular Information File (MIF) The Molecular Information File (MIF) is a data-exchange format for chemical structure utilising the STAR File ... . The current implementation addresses the core requirements for representing a two-dimensional molecular structure, with limited facilities for describing stereochemistry ... the full STAR syntax and are therefore not fully compatible. A brief historical review is given of the evolution of ...

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, p. 51 [ doi:10.1107/97809553602060000730 ]
... use of chemical data. Many widely used chemical formats have a finite half-life because they are inflexible and not readily ... has these properties but needs significantly more development to be a viable exchange approach for mainstream chemistry. The MIF dictionary enables ... precision and this offers real benefits for the creation of a domain ontology in this field. Herein we have outlined ...

MIF query applications
Allen, F. H., Barnard, J. M., Cook, A. P. F. and Hall, S. R.  International Tables for Crystallography (2006). Vol. G, Section 2.4.9, pp. 50-51 [ doi:10.1107/97809553602060000730 ]
MIF query applications 2.4.9. MIF query applications A MIF is suitable for interrogating databases because data items are permitted to have a single value, or a `sequence' of alternative values. This latter option is designated ...

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 ]
... available in the MIF definitions to specify the stereochemistry of a molecule. The CIP notation is restricted to tetrahedral atomic centres ... 4. The period in this example is used to indicate a null field. Figure 2.4.8.1 | | CIP stereochemical descriptors for (+)-3-bromocamphor. The stereogenic centre of a stereo group in a molecule has a relationship within ...

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, p. 48 [ doi:10.1107/97809553602060000730 ]
... to build complete 2D molecular representations through the use of a library of commonly referenced structural templates, e.g. ligands, functional groups, amino-acid units etc. In a MIF, molecular templates can be encapsulated as save frames, either within a data block for a specific molecule, or within a ...

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, p. 48 [ doi:10.1107/97809553602060000730 ]
Bonding conventions 2.4.6. Bonding conventions Chemical information systems use a variety of conventions to specify attributes such as aromaticity, bond ... of terminal hydrogen atoms and the bond types associated with a given atom are clearly related. Operational systems make use of ... in terms of `ring alternating normalized bonds' and tautomerism via a `tautomer normalized bond'. The `ccdc' convention is that ...

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 ]
... or, as referred to in the DDL dictionary language (Hall & Cook, 1995), by category. Categories are formally specified in the MIF ... for this item are specified in its dictionary definitions as a set of permitted red/green/blue (RGB) ratios, and no other colours may be used in a MIF. This has the technical advantage of making colour ...

Global blocks
Allen, F. H., Barnard, J. M., Cook, A. P. F. and Hall, S. R.  International Tables for Crystallography (2006). Vol. G, Section 2.4.4.5, p. 47 [ doi:10.1107/97809553602060000730 ]
Global blocks 2.4.4.5. Global blocks A global block is similar to a data block except that it is opened with a global_ statement and contains data that are common or ` ...
     [more results from section 2.4.4 in volume G]

MIF objectives
Allen, F. H., Barnard, J. M., Cook, A. P. F. and Hall, S. R.  International Tables for Crystallography (2006). Vol. G, Section 2.4.3, p. 45 [ doi:10.1107/97809553602060000730 ]
MIF objectives 2.4.3. MIF objectives Molecular information embraces a broad spectrum of data related to chemical and molecular structure. ... of informatics and database experts from chemical industry and academia. A dictionary of the initial MIF core data items described in ... data items provide descriptors for representing the 2D connectivity of a molecule or substructure, the conventions for relative or absolute ...

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