Pipelining ChemAxon - Accelrys EUGM 2008

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As a recent change in the ChemAxon - SciTegic collaboration, ChemAxon took over the responsibility for developing the ChemAxon Pipeline Pilot component collection with continued active support from our partner. A new, improved collection package has been released since then by ChemAxon in March 2008. The presentation covers the new components, improvements of existing components and plans for future development.

Technology

Pipelining ChemAxon Szilard Dorant Solutions for Cheminformatics

The Component Collection: Quick facts ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

What’s new in 2008* ,[object Object],[object Object],[object Object],[object Object],[object Object],*As of November 2008 November 24 1.4 October 22 1.3.1 July 11 1.3 March 5 1.2 Date Version User interest Development

Available functionality ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Chemical Terms Calculator ,[object Object],[object Object],[object Object],New in 1.3

Canonicalization with Standardizer Simple to use, but now full complexity is also available: ,[object Object],[object Object],[object Object],Upgraded in 1.2

IUPAC naming components ,[object Object],[object Object],[object Object],New in 1.4

Reactor Improvements: Upgraded in 1.4 ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Clustering with LibMCS Maximum Common Substructure (MCS) based clustering ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],Options: New in 1.4

JChem Base Insert ,[object Object],[object Object],[object Object],[object Object],[object Object],New features: *Under development, currently limited to string database column types ,[object Object],Upgraded in 1.2

JChem Database Search ,[object Object],[object Object],Upgraded in 1.2

Improved error reporting ,[object Object],[object Object],[object Object],[object Object],New in 1.3

Planned components ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Resources ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Acknowledgements ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

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