Calculate Enrichment from Virtual Screening¶
The `analysis.enrichment`_ helps to calculate enrichments based on known actives and the number of decoys in screen.
from schrodinger.analysis.enrichment import calculator efcalc = calculator.Calculator( actives = "my_actives.txt", # Active titles, one per line. results = "screen_results.mae", # Glide pv file. total_decoys = 1000 ) efcalc.report() # Print default report to standard out. efcalc.savePlot() # Create default graph png. print(efcalc.calcBEDROC(alpha=20)) # Print the BEDROC metric value