Chemical databases
- Chemical databases use the core information model of chemistry:
information is indexed by molecular structure.
- Conveniently, most chemical databases provide a direct structure index,
i.e., one can select records based on a structure of interest.
- But even when this is not true, e.g., databases indexed by chemical
name, a database exists in the chemical information universe if the semantics
of the data are based on molecular structure.
- Such databases include
catalogs (ACD, Aldrich, Maybridge, etc.),
registries (Beilstein, CAS, Darc, Spresi, TSCA, etc.)
and property databases (e.g., Medchem, WDI, etc.)
- Databases in this universe are relatively easy to integrate,
both theoretically and practically.
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