Introductory guide to Chemical Database Systems

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chemical structure of Strychnine (free base)

A common technique used to index chemical structure information within modern (O)RDBMS systems such as Oracle and IBM DB2 is discussed.

There is focus on:

Subgraph isomorphism detection of (sub)structures within adjacency matrices - algorithms that must be implemented within any serious chemoinformatic COTS product such as MDL, Daylight, ChemAxon, Accelrys, InfoChem, and Cambridgesoft Oracle Data Cartridge implementations.
Discussion on (O)RDBMS implementation theory for extensible indexing of chemical entities, implementation architecture, and available technologies.
Flaws and/or simplicity of approach in many chemically aware DBMS extensible indexing implementations when dealing with, on occasion, undergraduate chemical concepts.
Chemoinformatic application of RDBMS theory in the 1930's.

The site is discussion only; there is no product to purchase or download and I am not touting a consultancy service.

All feedback is welcome. My contact details can be found here.

Copyright © 2005-2010 Michael D O'Shea. All rights reserved. All content found on this web site, http://www.strychnine.co.uk, are my own interpretation and views and may not reflect those of my current employer, past employers, or proprietary inside knowledge of any organisation or technology. All site content is based on personal interpretation, education, and experience in chemistry and information technology. Use of any information on this site is at the readers own risk; no warranty exists nor is implied and no liability will be accepted.

Last updated/modified 31 October 2008

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