Workflow to perform Free-Wilson Analysis.
Example is for 2 R groups.
Workflow could be adapted for >2 R groups (See highlighted section in the metanode).
Workflow needs columns for "Name", "Molecule", and "pEC50". Column names are hard-coded and will fail if the column names are changed. So be mindful of that.
Input data could be read from a CSV.
SMARTS can be tricky and need the R-groups explictly defined.
Python node requires: numpy, pandas, and re.
Python scripts are borrowed from Pat Walters (http://practicalcheminformatics.blogspot.com/2018/05/free-wilson-analysis.html)
Workflow
free_wilson_hub_example
Used extensions & nodes
Created with KNIME Analytics Platform version 4.2.0
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