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INFORMATICS

Streamline registration, screening and the capture, analysis and reporting of scientific information to enhance collaboration, accelerate decisions and improve the efficiency of key research processes.

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Accelrys Cheshire

To ensure the quality and validity of captured intellectual property, scientific organizations require consistent analysis and interpretation of chemistry results. Accelrys Cheshire software provides this consistency by automating the representation, analysis, interpretation and manipulation of large volumes of heterogeneous chemical information based on custom cheminformatics rules and calculations. Developers use Cheshire’s simple scripting interface to create business rules used in different software applications to perform particular operations across all chemistry objects, including structures and reactions.

Accelrys Cheshire enables you to:

  • Automatically check structures and reactions for consistency with corporate standards and adjust as needed
  • Validate or create structure abbreviations, or fully expand them
  • Define chemical environments such as ring clusters, polarity and aromaticity
  • Calculate the physico-chemical properties of structures and reactions

Interactive prototyping

Cheshire includes an interactive prototyping environment for building, editing and running scripts. Developers can use this environment to test functions and syntax and execute single functions or entire scripts.

Clean migration to new technologies

Cheshire provides a common application programming interface for the Accelrys Isentris system, enabling business rule transfer to new Isentris solutions.

Chemistry Extensions for KNIME (KNIME Nodes)

Knime Chemistry Extensions from Accelrys  support application developers add industry-leading chemistry capabilities to KNIME's open-source, data pipelining software.  You can assemble workflows which utilize Cheshire to handle tasks like reaction-based enumeration, Rgroup decomposition or enumeration of stereoisomers. All without writing a single line of Cheshire. In addition nodes provide access to structure searching of Accelrys Direct  molecule and reaction databases with substructure, exact match or similarity search capabilities while the ChimeString writer node and the KNIME XLS writer node supports export  of structure-containing tables, and opening of the tables in Isentris for Excel spreadsheets.

Accelrys Chemistry Extensions for KNIME is distributed under the Aladdin Free Public License. Java source code for the nodes is included in the distribution. Some nodes require the industry-standard Accelrys Cheshire chemical scripting language and Accelrys Direct for full functionality.

Download the Accelrys Chemistry Extensions for Knime

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