<?xml version="1.0" encoding="UTF-8"?>
<!-- ScreeningOptimizer configuration file -->

<ScreeningOptimizerConfiguration schemaLocation="screeningoptimizer.xsd">

    <Input InputDir="examples/molecules" OutputDir="examples/output" 
            RandomSetDir="examples/output"
            TargetFile="nci500.smiles" 
            ActiveFile="beta2_adrenoceptor_antagonists.smiles"/>

    <RandomSets NewRandomSets="true" NumberOfRandomSets="5" 
            NumberOfTargetTestStructures="50" ActiveSetDivision="35/33/32"
            SelectedSets="1"/>
            
    <Configuration OptimizeMetrics="examples/config/optimizemetrics.xml" 
            HitStatistics="examples/config/hitstatistics.xml"/>
    
</ScreeningOptimizerConfiguration>

