This is an exercise workflow to perform R-Group Decomposition.
To complete the workflow follow the instructions in the annotations.
I. Compute MCS.
II. Perform R-Group Decomposition.
III. Find how many molecules with each combination of the two selected R-groups are in the dataset.
IV. Create a component to visualize the results of the R-group decomposition.
Workflow
02_R-Group_Decomposition
Used extensions & nodes
Created with KNIME Analytics Platform version 4.5.2
- Go to item
- Go to item
- Go to item
- Go to item
- Go to item
- Go to item
Loading deployments
Loading ad hoc executions
Legal
By using or downloading the workflow, you agree to our terms and conditions.
Discussion
Discussions are currently not available, please try again later.