Biomedical Engineering Reference
In-Depth Information
The header of the chemical record for domoic acid
(
http://www.chemspider.com/4445428
) in
ChemSpider. The entire record spans multiple pages
including links to patents and publications, pre-
calculated and experimental properties and links
to many data external data sources and
informational web sites
Figure 3.2
attempts to use SQLite as the database were limited by performance
issues. The structure databasing model was completely developed
in-house. The InChI library is the basis of the ChemSpider registration
system as is the exact searching in ChemSpider (which uses InChI layer
separation and comparison). As a result, ChemSpider is highly dependent
on the availability of the open source InChI library for InChI generation.
The choice between using InChI identifi ers versus alternative chemical
structure hashing algorithms (e.g. CACTVS hash codes [24]) was largely
based on community adoption. Attempts were made to develop our own
version of hash codes early on but were abandoned quickly as the
standard InChI library was already out of beta and increasingly used in
the chemical community. No modifi cations to the InChI source code have
been made except for small changes to the libraries allowing multiple
versions of the InChI code to coexist in one process address space.
The GGA Bingo toolkit (SQL Server version) [25] is used for
substructure and similarity searches in ChemSpider. The open source
library GGA software is developed by a small team of geographically
co-located developers and, to the best of our knowledge, they do not
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