free_wilson_hub_example

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)