About the descriptor of CDK I tried to output the descriptor name, class name, and whether it is a descriptor of 3D structure in a list.
--CDK 1.4 series
When the jar file was expanded, descriptors and Fingerprint information were described in descriptors.xml, and the following definitions were found there. This "name" does not specify each descriptor, but is a categorical specification, so it was necessary to think and confuse what this corresponds to.
<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>
The final program as a result of trial and error is shown. Of course Java is required for operation. When comparing with the Descriptor class of CDK with reference to the above "name", it is concluded that the descriptor that requires the 3D structure is generated from the Descriptor class shown in the array of descriptors_3d of the program below. (Maybe it's wrong, but I wonder if I can correct it later). Since it seems that it can be used as categorical information of each descriptor, the class name is also output.
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);
}
}
}
}
Like this
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
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