Icon

Easy workflow to calculate descriptors

change the data type to SMILEScalculate chemical descriptorsvisualize the resultsAassign colors based on activitywrite the results table read the data inMolecule Type Cast RDKit DescriptorCalculation ParallelCoordinates Plot Color Manager CSV Writer Excel Reader change the data type to SMILEScalculate chemical descriptorsvisualize the resultsAassign colors based on activitywrite the results table read the data inMolecule Type Cast RDKit DescriptorCalculation ParallelCoordinates Plot Color Manager CSV Writer Excel Reader

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: 2021-11-04
On NodePit since: 2021-11-10
Last update: 2024-12-17
Created with KNIME version: v4.4.2

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

Try NodePit Runner!