Chemspace KNIME Node
KNIME Analytics Platform is a powerful open source tool for data mining. We have created the Chemspace node for KNIME that allow to search directly in Chemspace database (1.3 billion compounds) without using your browser.The node allows for search in all database sections at the same time or in any of them separately.
You can embed Chemspace node into your custom in-house workflow, get the information on marketed compounds and post-process the search results in any desired way.
To use the node, you will need the Chemspace API Key that we will send via email. Contact us at email@example.com to request the Key.
You can get up to 2000 results per each query performing up to 40 requests per minute.
What should be the input?
The node accepts SMILES cells (or String cells with SMILES) for Structure Search and String/numeric cells for ID Search.
What is the output?
For each query where results are found, the nodes generate output with SMILES, Chemspace IDs, and URLs.Also there is an option to show pre-calculated PhysChem parameters for hits.
How to use the node?
Access to Chemspace database from KNIME interface is provided for free, but the API Key is needed. Please follow the instructions below to get the Key:
- Register on Chemspace website
- Email us on firstname.lastname@example.org with Key request and provide us with your username or email used for registration
- Get the Key and explore the chemical universe!
Please see our presentation on Chemspace Search node to explore the features of it!
How to install Chemspace Search nodes?
- Launch KNIME.
- Open Help menu and click Install New Software.
- Type https://chem-space.com/knime/ into the Work with field.
- Tick the Chemspace KNIME nodes checkbox.
- Click next and follow the further instructions.
- For changes to take effect, you will need to restart KNIME. When the installation is complete, the application will propose you to restart it.
- You can find Chemspace nodes in your Node Repository after the restart