はじめに

CDKの記述子について記述子名、クラス名、3D構造の記述子かどうかを一覧に出力してみた。

環境

CDK 1.4系

3D構造の記述子かどうかの調査

jarファイルを展開すると、descriptors.xmlに記述子やFingerprintの情報が記載されており、そこに以下の定義があった。この"name"は記述子1つ1つを指定しているわけではなく、カテゴリ的な指定になっているのため、これが何に対応するのか思考錯誤が必要であった。

    <Group name="3D">
        <Descriptor name="Autocorrelation3D" value="true"/>
        <Descriptor name="CPSA" value="true"/>
        <Descriptor name="GravitationalIndex" value="true"/>
        <Descriptor name="LengthOverBreadth" value="true"/>
        <Descriptor name="MomentOfInertia" value="true"/>
        <Descriptor name="PetitjeanShapeIndex" value="true"/>
        <Descriptor name="RDF" value="true"/>
        <Descriptor name="WHIM" value="true"/>
    </Group>

プログラム

試行錯誤した結果の最終プログラムを示す。動作にはもちろんJavaが必要だ。上の"name"を参考に、CDKのDescriptorクラスと見比べていったところ、3D構造が必要となる記述子は、以下プログラムのdescriptors_3dの配列に示しているDescriptorクラスから生成されたもの、という結論とした(間違っているかもしれないが、後で訂正すればいいかな)。なお1つ1つの記述子のカテゴリ的な情報として使えそうなので、クラス名も出力するようにした。

CDKSample.java

import org.openscience.cdk.qsar.IDescriptor;
import org.openscience.cdk.qsar.descriptors.molecular.*;

public class CDKSample {

    public static void main(String[] argv) throws Exception {

        IDescriptor[] descriptors_3d = new IDescriptor[]{
                new AutocorrelationDescriptorPolarizability(),
                new CPSADescriptor(),
                new GravitationalIndexDescriptor(),
                new LengthOverBreadthDescriptor(),
                new MomentOfInertiaDescriptor(),
                new PetitjeanShapeIndexDescriptor(),
                new WHIMDescriptor()
        };

        IDescriptor[] descriptors = new IDescriptor[]{
                new SmallRingDescriptor(),
                new FractionalPSADescriptor(),
                // new EccentricConnectivityIndexDescriptor(),
                new ALOGPDescriptor(),
                //new AminoAcidCountDescriptor(),
                new AcidicGroupCountDescriptor(),
                new APolDescriptor(),
                new AromaticAtomsCountDescriptor(),
                new AromaticBondsCountDescriptor(),
                new AtomCountDescriptor(),
                new AutocorrelationDescriptorCharge(),
                new AutocorrelationDescriptorMass(),
                new AutocorrelationDescriptorPolarizability(),
                new BasicGroupCountDescriptor(),
                new BCUTDescriptor(),
                new BondCountDescriptor(),
                new BPolDescriptor(),
                new CarbonTypesDescriptor(),
                new ChiChainDescriptor(),
                new ChiClusterDescriptor(),
                new ChiPathClusterDescriptor(),
                new ChiPathDescriptor(),
                new CPSADescriptor(),
                new EccentricConnectivityIndexDescriptor(),
                new FMFDescriptor(),
                new FragmentComplexityDescriptor(),
                new GravitationalIndexDescriptor(),
                new HBondAcceptorCountDescriptor(),
                new HBondDonorCountDescriptor(),
                new HybridizationRatioDescriptor(),
                //new IPMolecularLearningDescriptor(),
                new KappaShapeIndicesDescriptor(),
                new KierHallSmartsDescriptor(),
                new LargestChainDescriptor(),
                new LargestPiSystemDescriptor(),
                new LengthOverBreadthDescriptor(),
                new LongestAliphaticChainDescriptor(),
                new MannholdLogPDescriptor(),
                new MDEDescriptor(),
                new MomentOfInertiaDescriptor(),
                new PetitjeanNumberDescriptor(),
                new PetitjeanShapeIndexDescriptor(),
                new RotatableBondsCountDescriptor(),
                new RuleOfFiveDescriptor(),
                new TPSADescriptor(),
                new VABCDescriptor(),
                new VAdjMaDescriptor(),
                new WeightDescriptor(),
                new WeightedPathDescriptor(),
                new WHIMDescriptor(),
                new WienerNumbersDescriptor(),
                new XLogPDescriptor(),
                new ZagrebIndexDescriptor()
        };

        int count = 1;
        for (int i = 0; i < descriptors.length; i++) {
            IDescriptor descriptor = descriptors[i];

            for (String name : descriptor.getDescriptorNames()) {
                System.out.print((count++) +  ":" + descriptors[i].getClass()+","+name);
                int d3 = 0;
                for(IDescriptor descriptor_3d : descriptors_3d){
                    if(descriptor.getClass().equals(descriptor_3d.getClass())){
                        d3 = 1;
                        break;
                    }
                }
                System.out.println("," + d3);
            }
        }
    }
}

結果

こんな感じ

class org.openscience.cdk.qsar.descriptors.molecular.SmallRingDescriptor,nSmallRings,0
class org.openscience.cdk.qsar.descriptors.molecular.SmallRingDescriptor,nAromRings,0
class org.openscience.cdk.qsar.descriptors.molecular.SmallRingDescriptor,nRingBlocks,0
class org.openscience.cdk.qsar.descriptors.molecular.SmallRingDescriptor,nAromBlocks,0
class org.openscience.cdk.qsar.descriptors.molecular.SmallRingDescriptor,nRings3,0
class org.openscience.cdk.qsar.descriptors.molecular.SmallRingDescriptor,nRings4,0
class org.openscience.cdk.qsar.descriptors.molecular.SmallRingDescriptor,nRings5,0
class org.openscience.cdk.qsar.descriptors.molecular.SmallRingDescriptor,nRings6,0
class org.openscience.cdk.qsar.descriptors.molecular.SmallRingDescriptor,nRings7,0
class org.openscience.cdk.qsar.descriptors.molecular.SmallRingDescriptor,nRings8,0
class org.openscience.cdk.qsar.descriptors.molecular.SmallRingDescriptor,nRings9,0
class org.openscience.cdk.qsar.descriptors.molecular.FractionalPSADescriptor,tpsaEfficiency,0
class org.openscience.cdk.qsar.descriptors.molecular.AcidicGroupCountDescriptor,nAcid,0
class org.openscience.cdk.qsar.descriptors.molecular.ALOGPDescriptor,ALogP,0
class org.openscience.cdk.qsar.descriptors.molecular.ALOGPDescriptor,ALogp2,0
class org.openscience.cdk.qsar.descriptors.molecular.ALOGPDescriptor,AMR,0
class org.openscience.cdk.qsar.descriptors.molecular.APolDescriptor,apol,0
class org.openscience.cdk.qsar.descriptors.molecular.AromaticAtomsCountDescriptor,naAromAtom,0
class org.openscience.cdk.qsar.descriptors.molecular.AromaticBondsCountDescriptor,nAromBond,0
class org.openscience.cdk.qsar.descriptors.molecular.AtomCountDescriptor,nAtom,0
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorCharge,ATSc1,0
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorCharge,ATSc2,0
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorCharge,ATSc3,0
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorCharge,ATSc4,0
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorCharge,ATSc5,0
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorMass,ATSm1,0
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorMass,ATSm2,0
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorMass,ATSm3,0
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorMass,ATSm4,0
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorMass,ATSm5,0
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorPolarizability,ATSp1,1
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorPolarizability,ATSp2,1
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorPolarizability,ATSp3,1
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorPolarizability,ATSp4,1
class org.openscience.cdk.qsar.descriptors.molecular.AutocorrelationDescriptorPolarizability,ATSp5,1
class org.openscience.cdk.qsar.descriptors.molecular.BasicGroupCountDescriptor,nBase,0
class org.openscience.cdk.qsar.descriptors.molecular.BCUTDescriptor,BCUTw-1l,0
class org.openscience.cdk.qsar.descriptors.molecular.BCUTDescriptor,BCUTw-1h,0
class org.openscience.cdk.qsar.descriptors.molecular.BCUTDescriptor,BCUTc-1l,0
class org.openscience.cdk.qsar.descriptors.molecular.BCUTDescriptor,BCUTc-1h,0
class org.openscience.cdk.qsar.descriptors.molecular.BCUTDescriptor,BCUTp-1l,0
class org.openscience.cdk.qsar.descriptors.molecular.BCUTDescriptor,BCUTp-1h,0
class org.openscience.cdk.qsar.descriptors.molecular.BondCountDescriptor,nB,0
class org.openscience.cdk.qsar.descriptors.molecular.BPolDescriptor,bpol,0
class org.openscience.cdk.qsar.descriptors.molecular.CarbonTypesDescriptor,C1SP1,0
class org.openscience.cdk.qsar.descriptors.molecular.CarbonTypesDescriptor,C2SP1,0
class org.openscience.cdk.qsar.descriptors.molecular.CarbonTypesDescriptor,C1SP2,0
class org.openscience.cdk.qsar.descriptors.molecular.CarbonTypesDescriptor,C2SP2,0
class org.openscience.cdk.qsar.descriptors.molecular.CarbonTypesDescriptor,C3SP2,0
class org.openscience.cdk.qsar.descriptors.molecular.CarbonTypesDescriptor,C1SP3,0
class org.openscience.cdk.qsar.descriptors.molecular.CarbonTypesDescriptor,C2SP3,0
class org.openscience.cdk.qsar.descriptors.molecular.CarbonTypesDescriptor,C3SP3,0
class org.openscience.cdk.qsar.descriptors.molecular.CarbonTypesDescriptor,C4SP3,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiChainDescriptor,SCH-3,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiChainDescriptor,SCH-4,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiChainDescriptor,SCH-5,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiChainDescriptor,SCH-6,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiChainDescriptor,SCH-7,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiChainDescriptor,VCH-3,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiChainDescriptor,VCH-4,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiChainDescriptor,VCH-5,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiChainDescriptor,VCH-6,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiChainDescriptor,VCH-7,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiClusterDescriptor,SC-3,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiClusterDescriptor,SC-4,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiClusterDescriptor,SC-5,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiClusterDescriptor,SC-6,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiClusterDescriptor,VC-3,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiClusterDescriptor,VC-4,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiClusterDescriptor,VC-5,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiClusterDescriptor,VC-6,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathClusterDescriptor,SPC-4,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathClusterDescriptor,SPC-5,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathClusterDescriptor,SPC-6,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathClusterDescriptor,VPC-4,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathClusterDescriptor,VPC-5,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathClusterDescriptor,VPC-6,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,SP-0,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,SP-1,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,SP-2,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,SP-3,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,SP-4,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,SP-5,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,SP-6,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,SP-7,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,VP-0,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,VP-1,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,VP-2,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,VP-3,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,VP-4,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,VP-5,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,VP-6,0
class org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptor,VP-7,0
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,PPSA-1,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,PPSA-2,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,PPSA-3,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,PNSA-1,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,PNSA-2,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,PNSA-3,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,DPSA-1,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,DPSA-2,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,DPSA-3,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,FPSA-1,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,FPSA-2,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,FPSA-3,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,FNSA-1,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,FNSA-2,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,FNSA-3,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,WPSA-1,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,WPSA-2,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,WPSA-3,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,WNSA-1,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,WNSA-2,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,WNSA-3,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,RPCG,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,RNCG,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,RPCS,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,RNCS,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,THSA,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,TPSA,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,RHSA,1
class org.openscience.cdk.qsar.descriptors.molecular.CPSADescriptor,RPSA,1
class org.openscience.cdk.qsar.descriptors.molecular.EccentricConnectivityIndexDescriptor,ECCEN,0
class org.openscience.cdk.qsar.descriptors.molecular.FMFDescriptor,FMF,0
class org.openscience.cdk.qsar.descriptors.molecular.FragmentComplexityDescriptor,fragC,0
class org.openscience.cdk.qsar.descriptors.molecular.GravitationalIndexDescriptor,GRAV-1,1
class org.openscience.cdk.qsar.descriptors.molecular.GravitationalIndexDescriptor,GRAV-2,1
class org.openscience.cdk.qsar.descriptors.molecular.GravitationalIndexDescriptor,GRAV-3,1
class org.openscience.cdk.qsar.descriptors.molecular.GravitationalIndexDescriptor,GRAVH-1,1
class org.openscience.cdk.qsar.descriptors.molecular.GravitationalIndexDescriptor,GRAVH-2,1
class org.openscience.cdk.qsar.descriptors.molecular.GravitationalIndexDescriptor,GRAVH-3,1
class org.openscience.cdk.qsar.descriptors.molecular.GravitationalIndexDescriptor,GRAV-4,1
class org.openscience.cdk.qsar.descriptors.molecular.GravitationalIndexDescriptor,GRAV-5,1
class org.openscience.cdk.qsar.descriptors.molecular.GravitationalIndexDescriptor,GRAV-6,1
class org.openscience.cdk.qsar.descriptors.molecular.HBondAcceptorCountDescriptor,nHBAcc,0
class org.openscience.cdk.qsar.descriptors.molecular.HBondDonorCountDescriptor,nHBDon,0
class org.openscience.cdk.qsar.descriptors.molecular.HybridizationRatioDescriptor,HybRatio,0
class org.openscience.cdk.qsar.descriptors.molecular.KappaShapeIndicesDescriptor,Kier1,0
class org.openscience.cdk.qsar.descriptors.molecular.KappaShapeIndicesDescriptor,Kier2,0
class org.openscience.cdk.qsar.descriptors.molecular.KappaShapeIndicesDescriptor,Kier3,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sLi,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssBe,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssssBe,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssBH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sssB,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssssB,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sCH3,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.dCH2,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssCH2,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.tCH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.dsCH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.aaCH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sssCH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ddC,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.tsC,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.dssC,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.aasC,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.aaaC,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssssC,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sNH3,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sNH2,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssNH2,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.dNH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssNH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.aaNH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.tN,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sssNH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.dsN,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.aaN,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sssN,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ddsN,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.aasN,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssssN,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sOH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.dO,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssO,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.aaO,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sF,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sSiH3,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssSiH2,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sssSiH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssssSi,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sPH2,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssPH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sssP,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.dsssP,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sssssP,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sSH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.dS,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssS,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.aaS,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.dssS,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ddssS,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sCl,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sGeH3,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssGeH2,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sssGeH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssssGe,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sAsH2,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssAsH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sssAs,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sssdAs,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sssssAs,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sSeH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.dSe,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssSe,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.aaSe,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.dssSe,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ddssSe,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sBr,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sSnH3,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssSnH2,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sssSnH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssssSn,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sI,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sPbH3,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssPbH2,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.sssPbH,0
class org.openscience.cdk.qsar.descriptors.molecular.KierHallSmartsDescriptor,khs.ssssPb,0
class org.openscience.cdk.qsar.descriptors.molecular.LargestChainDescriptor,nAtomLC,0
class org.openscience.cdk.qsar.descriptors.molecular.LargestPiSystemDescriptor,nAtomP,0
class org.openscience.cdk.qsar.descriptors.molecular.LengthOverBreadthDescriptor,LOBMAX,1
class org.openscience.cdk.qsar.descriptors.molecular.LengthOverBreadthDescriptor,LOBMIN,1
class org.openscience.cdk.qsar.descriptors.molecular.LongestAliphaticChainDescriptor,nAtomLAC,0
class org.openscience.cdk.qsar.descriptors.molecular.MannholdLogPDescriptor,MLogP,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEC-11,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEC-12,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEC-13,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEC-14,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEC-22,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEC-23,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEC-24,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEC-33,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEC-34,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEC-44,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEO-11,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEO-12,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEO-22,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEN-11,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEN-12,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEN-13,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEN-22,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEN-23,0
class org.openscience.cdk.qsar.descriptors.molecular.MDEDescriptor,MDEN-33,0
class org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor,MOMI-X,1
class org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor,MOMI-Y,1
class org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor,MOMI-Z,1
class org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor,MOMI-XY,1
class org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor,MOMI-XZ,1
class org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor,MOMI-YZ,1
class org.openscience.cdk.qsar.descriptors.molecular.MomentOfInertiaDescriptor,MOMI-R,1
class org.openscience.cdk.qsar.descriptors.molecular.PetitjeanNumberDescriptor,PetitjeanNumber,0
class org.openscience.cdk.qsar.descriptors.molecular.PetitjeanShapeIndexDescriptor,topoShape,1
class org.openscience.cdk.qsar.descriptors.molecular.PetitjeanShapeIndexDescriptor,geomShape,1
class org.openscience.cdk.qsar.descriptors.molecular.RotatableBondsCountDescriptor,nRotB,0
class org.openscience.cdk.qsar.descriptors.molecular.RuleOfFiveDescriptor,LipinskiFailures,0
class org.openscience.cdk.qsar.descriptors.molecular.TPSADescriptor,TopoPSA,0
class org.openscience.cdk.qsar.descriptors.molecular.VABCDescriptor,VABC,0
class org.openscience.cdk.qsar.descriptors.molecular.VAdjMaDescriptor,VAdjMat,0
class org.openscience.cdk.qsar.descriptors.molecular.WeightDescriptor,MW,0
class org.openscience.cdk.qsar.descriptors.molecular.WeightedPathDescriptor,WTPT-1,0
class org.openscience.cdk.qsar.descriptors.molecular.WeightedPathDescriptor,WTPT-2,0
class org.openscience.cdk.qsar.descriptors.molecular.WeightedPathDescriptor,WTPT-3,0
class org.openscience.cdk.qsar.descriptors.molecular.WeightedPathDescriptor,WTPT-4,0
class org.openscience.cdk.qsar.descriptors.molecular.WeightedPathDescriptor,WTPT-5,0
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,Wlambda1.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,Wlambda2.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,Wlambda3.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,Wnu1.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,Wnu2.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,Wgamma1.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,Wgamma2.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,Wgamma3.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,Weta1.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,Weta2.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,Weta3.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,WT.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,WA.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,WV.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,WK.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,WG.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WHIMDescriptor,WD.unity,1
class org.openscience.cdk.qsar.descriptors.molecular.WienerNumbersDescriptor,WPATH,0
class org.openscience.cdk.qsar.descriptors.molecular.WienerNumbersDescriptor,WPOL,0
class org.openscience.cdk.qsar.descriptors.molecular.XLogPDescriptor,XLogP,0
class org.openscience.cdk.qsar.descriptors.molecular.ZagrebIndexDescriptor,Zagreb,0