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Introduction to the Tripos Chemistry Extensions for KNIME 2.4

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Tripos Chemistry Extensions for KNIME

Nodes make Certara's cheminformatics capabilities available to the KNIME platform

The Tripos Chemistry Extensions package introduces "chemical intelligence" to the KNIME platform, providing researchers with chemical structure manipulation, visualization, and other important analysis features.

Complementing KNIME's existing capabilities by providing access to many important cheminformatics and modeling tools, the Tripos Chemistry Extensions package enables KNIME users to read, write and process chemical structures, to perform basic and advanced cheminformatics tasks such as computing molecular properties and searching for functional groups, and to visualize, transform, and interpret molecular structures. 

A number of basic capabilities, such as file I/O, composite score building, or fingerprint computation do not require a license, so KNIME users may download and access this functionality as a free, unsupported license. 

Other capabilities, such as 2D to 3D molecule conversion, superimposing molecules, UNITY searching and 3D visualization require separately licensed software in order to work.

Key Benefits

  • KNIME is an open source pipelining solution that allows you to integrate solutions from multiple vendors into your workflow without being locked into an expensive propriety pipelining system
  • Users are empowered to automate repetitive tasks, freeing up time to focus on science
  • The Tripos Chemistry Extensions package is self contained - no separate software installation is required
  • Cheminformatics and modeling capabilities are backed by industry-leading technology like Surflex-Sim, UNITY, and Benchware 3D Explorer