Chemical Structures in Databases (blog article 7 of 8) : Under The Bonnet

As the SQL feature set doesn't provide for chemical structures to be queried directly as shown below, the chemical moiety must first be ...Read more

Chemical Structures in Databases (blog article 6 of 8) : Chemical Awareness

One of the many roles of IUPAC has been to establish and maintain systematic rules for the nomenclature of chemical entities. Within the ...Read more

Chemical Structures in Databases (blog article 5 of 8) : Subgraph Isomorphism

A mathematician might define subgraph isomorphism as the determination of a subgraph of a graph which is isomorphic to another graph. From the chemo-informatic ...Read more

Informatics RDBMS storage and manipulation of chemical moieties (blog article 4 of 8)

Over the past three decades, COTS products from major chemoinformatics solution providers have offered a number of technologies for the storage and manipulation ...Read more

Legacy System – You’re damned if ….. full stop

Within the past year or so, I have worked with an utterly shameful technology. It was initially marketed in the early 90's as ...Read more


And the text written out to the console is BC, obviously, or perhaps not so obviously to me as I had spend a bit ...Read more

Chemical Structures in Databases (blog article 3 of 8) : Extensible Indexing

Traditionally database indexes, a mechanism to quickly locate data within the database without significant performance penalty, have been limited to database data type primitives. ...Read more

Chemical Structures in Databases (blog article 2 of 8) : Chemical Structure Databases

The Cope-Chat approach previously described remains the crux of most chemoinformatic database systems. The implementation provides a mechanism to search on chemical (sub)structure or reaction scheme ...Read more

Chemical Structures in Databases (blog article 1 of 8) : Cope-Chat cards, some 1930’s technology

A most fascinating and simple early technology for the indexing of information, a precursor to databases and their respective indexes, used Cope-Chat (Copeland ...Read more


When an SQL result-set needs to be returned in some sort of order, it is not unreasonable to expect that the information to ...Read more