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ICCARTRIDGE - stores and handles millions of molecules and reactions
With version 2.4 InfoChem accomplishes a substantial increase of performance in core chemistry searching.
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InfoChem’s Chemistry Cartridge for Oracle ICCARTRIDGE is a powerful software package designed to integrate chemical structure and reaction retrieval into relational databases. Built on InfoChem’s search algorithm ICFSE, ICCARTRIDGE offers the fastest search engine for reactions currently available. It is developed and tested for more than 20 million structures and 4 million reactions!
ICCARTRIDGE takes advantage of Oracle’s basic technologies and security standards, like transaction / data security and common data access via JDBC, ODBC, ADO, OCI, integrating chemical structure and reaction information, numerical and textual data in a relational data model. Structures, reactions and associated data can be imported simultaneously from files in MDL SDF / RDF format.
Based on the standard SQL syntax, ICCARTRIDGE introduces additional SQL commands to access chemistry data. The additional chemistry SQL operators enable the user to launch a variety of structure and reaction searches:
- Different exact structure search options (isomer, tautomer, salts)
- Substructure searching (SSS)
- Inverse substructure searching (ISSS)
- Sophisticated chemical formula searching
- Similarity search
- Different exact reaction and role searches
- Reaction substructure search (RSS)
- Reaction type search (based on InfoChem’s ClassCodes)
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In addition, ICCARTRIDGE offers advanced chemistry tools, accessible via SQL and PL/SQL:
- Calculation of unique structure identifiers
- Normalization of chemical structures and reactions
- Calculation of stereo information
- Calculation of different molecular masses and chemical formulas
- Highlighting of query in structure and reaction records
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Compared to other products on the market, ICCARTRIDGE offers a number of unique features:
- Full integration of InfoChem’s reaction classification algorithm CLASSIFY
- Atom/atom mapping (reaction center identification)
- Handling of partially defined structures (variable points of attachment, generic structures; support of Markush-structures on request)
- Automatic structure and reaction checking for standardization
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