article on 'Substance Databases and Structure Search Engines'

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posted by Dana L. Roth



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The Challenges with Substance Databases and Structure Search Engines Helen Cooke, Damon D. Ridley Australian Journal of Chemistry, 2004, 57(5), 387-392 http://www.publish.csiro.au/?act=view_file&file_id=CH03315.pdf



provides a clear explanation of the problems caused by the variety of structural representations for non-valence bonded substances in SciFinder, Beilstein, Gmelin, etc. These substances include: alloys, catenanes, polymers, and salts. There are also issues of definition (such as when a substance is a co-ordination compound, or hydrate, or salt), and of bonding types (resonance, donor complexes and pi-complexes). There are further problems with: allotropes, isotopic forms, physical states, etc.



Cooke and Ridley discuss these problems, with examples from different databases, and their analysis is very much appreciated.



http://www.publish.csiro.au/?act=view_file&file_id=CH03315.pdf