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Enrichment Analysis Glide Schrodinger Python
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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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