ICCARTRIDGE

InfoChem's Chemistry Cartridge ICCARTRIDGE is a powerful software module designed to integrate chemical structure and reaction retrieval into relational databases.
The application uses ICFSE InfoChem's high performance search engine to handle and search millions of structures and reactions.

Newly defined and specific SQL operators offer a variety of query features for searching of chemical structures and reactions:

• exact structure and reaction search
• molecule and reaction substructure search
• sophisticated chemical formula searching
• exact reaction searches for reactants and products
• sophisticated reaction searching support (CLASSIFY)
• ...

With ICCARTRIDGE version 2.7 (Autumn 2010) InfoChem shows its outstanding role in the enhancement of reaction handling and retrieval. The most relevant new feature in version 2.7 is the "all-in-one" reaction search operator, which retrieves results from exact, combined reaction substructure with reaction type and different reaction type searches ordered by relevance performing only one query. This new development follows the "all-in-one" search operator for molecules integrated in Version 2.6. Furthermore combined reaction substructure and reaction type searches avoid imput of complicated query features like atom-atom mappings or bond reaction centers, allowing retrieval of records with the given reaction substructure and the given reaction type (based on the InfoChem CLASSIFY algorithm). The performance has been substancially enhanced since version 2.3. Click here to download the entire comparison report.
Click here to see a complete version history.

How does it work?

ICCARTRIDGE takes advantage of Oracle's basic technologies and security standards:

• transaction / data security
• common data access via JDBC, ODBC, ADO, OCI

by integrating structural information, and numerical and textual data in a relational data model.
Based on the standard SQL syntax, ICCARTRIDGE introduces extended SQL commands to access your chemistry data.

System Requirements

Hardware:

• Windows/Linux: Pentium III or higher (> 1 GHz recommended); SUN Solaris: SPARC (> 700 MHz recommended)
• 512 MB additional RAM per million structures
• 800 MB additional RAM per million reactions
• 4 GB free disk space per million structures/reactions

Software:

• Operating Systems: Windows 2000/XP/2003 Server, Sun Solaris 8 or higher (64 Bit), Linux RHEL (64 Bit)
• Database Systems: ORACLE 9.2, ORACLE 10 (including XE), ORACLE 11 (32/64 bit for SUN Solaris, Linux and Windows)

Further Information

•   More information about ICCARTRIDGE (pdf-file, 0,2 MB)
•   ICCARTRIDGE Documentation (pdf-file, 0,3 MB)


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• Quote request

Version history

New in Version 2.7

MOLECULES:

• Calculation of InChI and InChI key with new InChI version released in June 2010

REACTIONS:

• New "all-in-one" reaction search operator (RSA)
• New reaction role search operators:
  Reactant not product (RCTNOTPRD) and product not reactant (PRDNOTRCT)
• Combined RSS (reaction substructure) and RT (reaction type) search
• New "all-in-one" reaction search operator for reaction types

New in Version 2.6

GENERAL:

• Configurable normalize functions on request
• Extension import functionality:
  
  • optional normalization and auto mapping included
    
  • Oracle date data type supported

MOLECULES:

• New exact search operators (XSSEZ, RXSS)
• New "all-in-one" structure search operator (SSA)
  including two ancillary operators
• Calculation of InChI and InChI key
• Calculation of elemental composition
• Extension getHashCode function (optional EZ stereo chemistry included)

REACTIONS:

• Support of MOL format for query for role search operators
  (XRSRCT, XRSPRD, IXRSRCT, IXRSPRD)
• Visualize reaction type functions
• Faster generation of reaction types:
  all three spheres returned with one function call

New in Version 2.4.0

GENERAL:

• User defined sort key functionality for Index creation

MOLECULES:

• Support of SMILE format
• New operator for inverse substructure search: ISSS
• New exact operator for components: CompXSS
• New similarity operator: MSIMFP
• New iccart.Functions: getSimilarityFP

REACTIONS:

• Support of half reaction searches
• RSS maintenance and optimization:
     - amibiguous mapping, map multiple reactants, AAMap V5.0
     - performance
• New RSS operator for exact reaction type:
   RXCCLUSTER_BROAD, RXCCLUSTER_MEDIUM, RXSCCLUSTER_NARROW
• New Reaction Center Cluster search operators:
   RTS_BROAD, RTS_MEDIUM, RTS_NARROW
• New iccart.Functions: getReactionType

New in Version 2.3.0

GENERAL:

• Support of BLOB datatype
• Configurable normalizing tool on request
• Customizable pending search

MOLECULES:

• Change of XSS operator:
    query with stereo information finds now absolute and relative stereo chemistry
• New iccart.Functions:
    - readMolFile
    - highlightSSSinMol

REACTIONS:

• New exact operators: IXRS, IXRSUB, IXRSRCT, IXRSPRD
• New iccart.Functions:
    - readRxnFile
    - highlightRSSinRxn
    - exportRDfile

New in Version 2.2.0

• Extended atom limit 999, bond limit 1050
• Total number of atoms in reactions 2000/20000
• Sum formula search
• Win 32 bit version: no record limit (2 GB limit)

Last modification: July 18, 2011.