This article is part of the supplement: 5th German Conference on Cheminformatics: 23. CIC-Workshop
Free software session presentation
OrChem
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Correspondence: Mark Rijnbeek markr@ebi.ac.uk
Protein and Nucleotide Database Group, Chemoinformatics and Metabolism Team, EMBL Outstation - Hinxton, European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridge, CB10 1SD, UK
Journal of Cheminformatics 2010, 2(Suppl 1):F3 doi:10.1186/1758-2946-2-S1-F3
The electronic version of this article is the complete one and can be found online at: http://www.jcheminf.com/content/2/S1/F3
| Published: | 4 May 2010 |
© 2010 Mark; licensee BioMed Central Ltd.
Background
Registration, indexing and searching of chemical structures in relational databases is one of the core areas of cheminformatics.
However, little detail has been published on the inner workings of search engines and their development has been mostly closed-source. We decided to develop an open source chemistry extension for Oracle, the de facto database platform in the commercial world.
Results
Here we present OrChem, an extension for the Oracle 11G database that adds registration and indexing of chemical structures to support fast substructure and similarity searching. The cheminformatics functionality is provided by the Chemistry Development Kit. OrChem provides similarity searching with response times in the order of seconds for databases with millions of compounds, depending on a given similarity cut-off. For substructure searching, it can make use of multiple processor cores on today's powerful database servers to provide fast response times in equally large data sets.
Availability
OrChem is free software and can be redistributed and/or modified under the terms of the GNU Lesser General Public License as published by the Free Software Foundation. All software is available via http://orchem.sourceforge.net. webcite