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

<OptimizeMetricsConfiguration schemaLocation="optimizemetrics.xsd">

    <Input TargetFile="examples/molecules/opt-nci1000.smiles" 
            TestFile="examples/molecules/opt-beta2_adrenoceptor_antagonists-test.smiles"
            QueryFile="examples/molecules/opt-beta2_adrenoceptor_antagonists-query.smiles"/>
            
    <Descriptors>
        <Descriptor Type="CF" ConfigFile="examples/config/cfp.xml" 
                OutputFile="examples/output/opt-CF-nci1000-beta2-adreno-antag.xml" >
            <Metrics>
                <Metric Name="AsymmetricTanimoto" BaseMetric="Tanimoto" 
                        Asymmetric="true"/>
                <Metric Name="AsymmetricEuclidean" BaseMetric="Euclidean" 
                        Asymmetric="true"/>
            </Metrics>
        </Descriptor>
        <Descriptor Type="PF" ConfigFile="examples/config/pharma-frag.xml" 
                OutputFile="examples/output/opt-PF-nci1000-beta2-adreno-antag.xml">
            <Metrics>
                <Metric Name="AsymmetricTanimoto" BaseMetric="Tanimoto" 
                        Asymmetric="true"/>
                <Metric Name="ScaledTanimoto" BaseMetric="Tanimoto" 
                        Scaled="true"/>
                <Metric Name="BasicEuclidean" BaseMetric="Euclidean"/>
                <Metric Name="WeightedEuclidean" BaseMetric="Euclidean" 
                        Weighted="true"/>
                <Metric Name="AsymmetricEuclidean" BaseMetric="Euclidean" 
                        Asymmetric="true"/>
                <Metric Name="NormalizedAsymmetricEuclidean" BaseMetric="Euclidean" 
                        Normalized="true" Asymmetric="true"/>
                <Metric Name="WeightedAsymmetricEuclidean" 
                        BaseMetric="Euclidean" Weighted="true" Asymmetric="true"/>
                <Metric Name="NormalizedWeightedAsymmetricEuclidean" 
                        BaseMetric="Euclidean" Normalized="true"
                        Weighted="true" Asymmetric="true"/>
            </Metrics>
        </Descriptor>
        <Descriptor Type="PF" ConfigFile="examples/config/pharma-fuzzy.xml" 
                OutputFile="examples/output/opt-fuzzy=0.7-PF-nci1000-beta2-adreno-antag.xml">
            <Metrics>
                <Metric Name="AsymmetricTanimoto" BaseMetric="Tanimoto" 
                        Asymmetric="true"/>
                <Metric Name="ScaledTanimoto" BaseMetric="Tanimoto" 
                        Scaled="true"/>
                <Metric Name="ScaledAsymmetricTanimoto" BaseMetric="Tanimoto" 
                        Scaled="true" Asymmetric="true"/>
                <Metric Name="BasicEuclidean" BaseMetric="Euclidean"/>
                <Metric Name="WeightedEuclidean" BaseMetric="Euclidean" 
                        Weighted="true"/>
                <Metric Name="AsymmetricEuclidean" BaseMetric="Euclidean" 
                        Asymmetric="true"/>
                <Metric Name="NormalizedAsymmetricEuclidean" BaseMetric="Euclidean" 
                        Normalized="true" Asymmetric="true"/>
                <Metric Name="WeightedAsymmetricEuclidean" 
                        BaseMetric="Euclidean" Weighted="true" Asymmetric="true"/>
                <Metric Name="NormalizedWeightedAsymmetricEuclidean" 
                        BaseMetric="Euclidean" Normalized="true"
                        Weighted="true" Asymmetric="true"/>
            </Metrics>
        </Descriptor>
    </Descriptors>
    
    <SimilarityOptions>
        <Hypotheses>
            <Hypothesis Type="Median"/>
        </Hypotheses>
    </SimilarityOptions>
    <ParameterOptimizationOptions Percentage="80">
        <EvaluatorFunction Name="Enrichment"/>
    </ParameterOptimizationOptions>
</OptimizeMetricsConfiguration>
