Finding 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
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