CSD KNIME Nodes Component Collection

The 2020.2 CSD Release included several new features – including our first CSD KNIME Component Collection.

 

What is KNIME?

KNIME is a leading data analytics, reporting and integration platform that is used in a wide range of industries, including pharmaceutical research. It has a modular data pipelining approach that allows an easy drag-and-drop creation of visual workflows for data manipulation, machine learning and general computation, without the need for complex programming or scripting by the end user. The KNIME Analytics Platform is also free to use and open source!

 

How can the CSD KNIME Component Collection support my research?

The CSD KNIME Component Collection brings together the powerful workflow and integrations capabilities of KNIME with the accurate data and powerful software within the CCDC Portfolio. This combination means that research can be done faster and more efficiently, allowing users to get to grips with the concept of building their own custom analyses without having to learn complex scripting.

This collection includes functionality in the following areas:

  • Text/Numeric Searching, such as Compound Name and Author searches
  • 2D Structure Search, including Substructure and Similarity searches, though no constraints or measurements are available as yet
  • GOLD Docking, including Ligand preparation from SMILES (note that Docking is configured using a prepared-in-advance gold.conf file)

 

Search example workflow
Search example workflow 

 

The CSD KNIME Nodes Component Collection is designed to start a conversation with the community. Tell us what you think and let us know of any requests you have for components to include in the future, here.

 

GOLD Docking example workflow
GOLD Docking example workflow

 

How can I access the CSD KNIME Component Collection?

The CSD KNIME Component Collection is available now from the KNIME Hub here. In order to use these components, you will need to have all necessary CCDC software and databases installed and to have the appropriate licenses. For the Search components and the Mercury viewer, you will need to have at least a ‘CSD-Core’ license. For GOLD docking and the Hermes viewer, you will need to have at least ‘CSD-Core + GOLD’ or a ‘CSD-Discovery’ license. The documentation for the CSD KNIME Component Collection is available from the Documentation and Resources section of our website for more details on installation and set-up.

 

Want to learn more?

  • Our What’s Up webinar on 24th September 2020 covered the CSD KNIME component collection in more detail, including a demo. Watch it on demand here.
  • To see some of the other partner software the CCDC Portfolio integrates with, see our Partner Software page here.
  • If you have any questions or feedback about this or any other features in the CCDC Portfolio, you can always get in touch here.