In Bezug auf den CDK-Deskriptor habe ich versucht, eine Liste mit Deskriptornamen, Klassennamen und der Frage, ob es sich um einen 3D-Strukturdeskriptor handelt, auszugeben.
--CDK 1.4 Serie
Als die JAR-Datei erweitert wurde, wurden Deskriptoren und Fingerabdruckinformationen in der Datei descriptors.xml beschrieben, und die folgenden Definitionen wurden dort gefunden. Dieser "Name" spezifiziert nicht jeden Deskriptor, sondern ist eine kategoriale Spezifikation, daher war es notwendig zu überlegen und zu verwirren, was dies entspricht.
<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>
Das endgültige Programm als Ergebnis von Versuch und Irrtum wird angezeigt. Natürlich wird Java für den Betrieb benötigt. Beim Vergleich mit der Deskriptorklasse von CDK unter Bezugnahme auf den obigen "Namen" wurde der Schluss gezogen, dass der Deskriptor, der die 3D-Struktur erfordert, aus der Deskriptorklasse generiert wurde, die im Array der Deskriptoren_3d des folgenden Programms gezeigt ist. (Vielleicht ist es falsch, aber ich frage mich, ob ich es später korrigieren kann). Da es anscheinend als kategoriale Information für jeden Deskriptor verwendet werden kann, wird auch der Klassenname ausgegeben.
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);
}
}
}
}
So was
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