ICcartridge

InfoChem

Reviewed by Bernhard Schirm, Quattro research, Germany

InfoChem’s chemistry cartridge for Oracle (ICcartridge) is a powerful software package for integrating chemical structure and reaction retrieval into relational databases. The software takes advantage of Oracle’s basic technologies and security standards, integrating chemical structure information into a relational data model. 

Based on standard SQL (structured query language) syntax, ICcartridge introduces extended SQL commands, enabling access to the stored chemical structure and reaction information. The new operators enable the definition of many additional search options, such as different exact structure and reaction search modes, substructure and reaction substructure searching (SSS, RSS), and sophisticated chemical formula searching. 

ICcartridge offers a package of advanced chemistry tools, such as the calculation of unique structure identifiers and of stereo information in addition to the normalisation of chemical structures and reactions.  

Other important features of ICcartridge are import and export of structures, reactions and associated data from and to MDL SDF/RDF format via user configuration, reaction checking, and reaction atom/atom mapping, including the determination of the reaction centres for sophisticated reaction searching. 

New features in version 2.3 include enhanced integration in Oracle, structure similarity search, highlighting of sub-structures in structure and reaction searches and improved query definition using Mol and Rxn files. The exact structure search operator has been improved with regards to stereochemistry searching and more specific exact reaction role searches have been implemented. In addition, generic query definitions (R-Group queries) are now provided for substructure searches. 

InfoChem’s chemistry cartridge for Oracle is a very high-performance software, designed and tested to manage millions of structures and reactions. It is also versatile and easy to customise. We use it successfully in customer projects with more than 15 million structures in one database. 

For further information go to the website.