Icon

Retrieve ChEMBL ID from SMILES

There has been no title set for this workflow's metadata.

There has been no description set for this workflow's metadata.

This example URL works in the browser, but will cause the GET Request node to fail due to illegalcharacters: https://www.ebi.ac.uk/chembl/api/data/molecule/Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1ClThe trick is to replace the special characters with their URL encoding (e.g as here:https://www.tutorialspoint.com/de/html/html_url_encoding.htm) dictionaryreplace all characters that are illegal in the GET Request nodeconvert SMILES to stringcreate URLparse xml response Table Reader GET Request Table Creator String Replacer(Dictionary) String Manipulation String Manipulation XPath This example URL works in the browser, but will cause the GET Request node to fail due to illegalcharacters: https://www.ebi.ac.uk/chembl/api/data/molecule/Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccccc1ClThe trick is to replace the special characters with their URL encoding (e.g as here:https://www.tutorialspoint.com/de/html/html_url_encoding.htm) dictionaryreplace all characters that are illegal in the GET Request nodeconvert SMILES to stringcreate URLparse xml responseTable Reader GET Request Table Creator String Replacer(Dictionary) String Manipulation String Manipulation XPath

Nodes

Extensions

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: alice.krebs
Created at: 2023-06-15
On NodePit since: 2023-12-12
Last update: 2024-05-02
Created with KNIME version: v5.2.0

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!