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Last active July 1, 2022 11:46
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Enrichment Analysis Glide Schrodinger Python
import schrodinger
from schrodinger.analysis.enrichment import calculator
efcalc = calculator.Calculator(
actives = "actives.txt", # Active titles, one per line.
results = "glide_docking_results.mae", # Glide pv file.
total_decoys = 1093 # Number of decoys
)
efcalc.report() # Print default report to standard out.
efcalc.savePlot() # Create default graph png.
print(efcalc.calcBEDROC(alpha=20)) # Print the BEDROC metric value
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