Find Scaffolds And Sidechains

Demonstrates use of RDKit functionality to identify the likely scaffold for a set of compounds from a paper and then determine the sidechains from the molecules matching that scaffold. The results are presented using the RDKit's molecular highlighting functionality.

The dataset used in this example workflow was taken from ChEMBL (https://www.ebi.ac.uk/chembl/).

Requirements:
- RDKit Community Nodes

Find Scaffolds And Sidechains

 

Resources

EXAMPLES Server: 99_Community/03_RDKit/06_Find_Scaffolds_And_Sidechains99_Community/03_RDKit/06_Find_Scaffolds_And_Sidechains*
Download a zip-archive

 

 


* Find more about the Examples Server here.
The link will open the workflow directly in KNIME Analytics Platform (requirements: Windows; KNIME Analytics Platform must be installed with the Installer version 3.2.0 or higher). In other cases, please use the link to a zip-archive or open the provided path manually