En ce qui concerne le descripteur CDK, j'ai essayé de générer une liste de nom de descripteur, de nom de classe et s'il s'agit d'un descripteur de structure 3D.
Lorsque le fichier jar a été développé, les descripteurs et les informations d'empreintes digitales ont été décrits dans descriptors.xml et les définitions suivantes y ont été trouvées. Ce "nom" ne spécifie pas chaque descripteur, mais est une spécification catégorique, il était donc nécessaire de réfléchir et de confondre ce à quoi cela correspond.
<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>
Le programme final à la suite d'essais et d'erreurs est affiché. Bien sûr, Java est requis pour le fonctionnement. Lors de la comparaison avec la classe Descriptor de CDK en référence au "nom" ci-dessus, il a été conclu que les descripteurs qui nécessitent la structure 3D ont été générés à partir de la classe Descriptor affichée dans le tableau de descriptors_3d du programme ci-dessous. (Peut-être que c'est faux, mais je me demande si je peux le corriger plus tard). Puisqu'il semble qu'il puisse être utilisé comme information catégorielle pour chaque descripteur, le nom de la classe est également affiché.
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);
}
}
}
}
Comme ça
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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