Enrichment¶
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