<?xml version="1.0" encoding="UTF-8"?>

<PharmacophoreFingerprintConfiguration Version="" schemaLocation="pharmacophores.xsd">
  <PharmacophoreDefinition>
    <Search StereoCareChecking="false"/>
    <Functions>
      <Function ID="formalcharge" Class="chemaxon.util.expression.function.AtomProperties">
          <Param Name="property" Value="charge"/>
          <Param Name="pH" Value="7"/>          
      </Function>            
    </Functions>
    <Plugins>
      <Plugin ID="acceptor" Class="chemaxon.marvin.calculations.HBDAPlugin">
        <Param Name="type" Value="acc"/>
        <Param Name="pH" Value="7"/>
      </Plugin>
      <Plugin ID="donor" Class="chemaxon.marvin.calculations.HBDAPlugin">
        <Param Name="type" Value="don"/>
        <Param Name="pH" Value="7"/>
      </Plugin>
      <Plugin ID="ioncharge" Class="chemaxon.marvin.calculations.IonChargePlugin">
        <Param Name="pH" Value="7"/>
      </Plugin>    
    </Plugins>
    <Mols>
      <Mol ID="arom" Structure="[*;a]"/>
      <Mol ID="cx" Structure="[C,F,Cl,Br,I,At]"/>
    </Mols>
    <Pharmacophores>
      <AtomSet ID="Aromatic" Symbol="r">arom</AtomSet>
      <AtomSet ID="Cationic" Symbol="+"><![CDATA[ (formalcharge() > 0) || (ioncharge() > 0.4) ]]></AtomSet>
      <AtomSet ID="Anionic" Symbol="-"><![CDATA[ (formalcharge() < 0) || (ioncharge() < -0.4)]]></AtomSet>
      <AtomSet ID="HydrogenBondDonor" Symbol="d"><![CDATA[ donor() ]]></AtomSet>
      <AtomSet ID="HydrogenBondAcceptor" Symbol="a"><![CDATA[ acceptor() ]]></AtomSet>
      <AtomSet ID="Hydrophobic" Symbol="h"><![CDATA[ cx && !{Aromatic} && !{Cationic} && !{Anionic} && !{HydrogenBondDonor} && !{HydrogenBondAcceptor} ]]></AtomSet>
    </Pharmacophores>
    <PharmacophoreFingerprintParameters MinimalDistance="1" MaximalDistance="10"/>
  </PharmacophoreDefinition>
  <StandardizerConfiguration>
    <Actions>
      <Removal ID="keepOne" Method="keepLargest" Measure="molMass"/>
      <Action ID="aromatize" Act="aromatize"/>
    </Actions>
  </StandardizerConfiguration>

    <ScreeningConfiguration>
        <PharmacophorePointColors>
            <Color Symbol="+" Value="red"/>
            <Color Symbol="-" Value="blue"/>
            <Color Symbol="r" Value="green"/>
            <Color Symbol="h" Value="black"/>
            <Color Symbol="d" Value="navy"/>
            <Color Symbol="a" Value="maroon"/>
            <Color Symbol="a/d" Value="purple"/>
            <Color Symbol="+/d" Value="lime"/>
            <Color Symbol="-/a" Value="aqua"/>
            <Color Symbol="empty" Value="gray"/>
            <Color Symbol="other" Value="fuchsia"/>
        </PharmacophorePointColors>

        <ParametrizedMetrics>
            <ParametrizedMetric Name="Tanimoto" ActiveFamily="Generic"
                Metric="Tanimoto" Threshold="0.2"/>
            <ParametrizedMetric Name="Euclidean" ActiveFamily="Generic"
                Metric="Euclidean" Threshold="100" />
        </ParametrizedMetrics>
    </ScreeningConfiguration>


</PharmacophoreFingerprintConfiguration>
