Necessary Packages:

(Python 3)

• Pandas
• DEAP
• rdKit
• skLearn

Usage:

python split_optimization_analysis.py target_decoys_file.sdf.gz target_actives_file.sdf.gz target_output_file.csv

In practice we use taskSpooler and run multiple instances in parallel:

# !/bin/bash
tsp -S 16
tsp python split_optimization_analysis.py target1_decoys_file.sdf.gz target1_actives_file.sdf.gz target1_output_file.csv
tsp python split_optimization_analysis.py target2_decoys_file.sdf.gz target2_actives_file.sdf.gz target2_output_file.csv
...