The below tables lists several descriptor types available in the CDK.
The following code is for molecular descriptors, but equivalent code
is used for the other descriptor types:
| Class |
Descriptors |
| ALOGPDescriptor | ALogP ALogp2 AMR |
| APolDescriptor | apol |
| AcidicGroupCountDescriptor | nAcid |
| AminoAcidCountDescriptor | nA nR nN nD nC nF nQ nE nG nH nI nP nL nK nM nS nT nY nV nW |
| AromaticAtomsCountDescriptor | naAromAtom |
| AromaticBondsCountDescriptor | nAromBond |
| AtomCountDescriptor | nAtom |
| AutocorrelationDescriptorCharge | ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 |
| AutocorrelationDescriptorMass | ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 |
| AutocorrelationDescriptorPolarizability | ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 |
| BCUTDescriptor | BCUTw-1l BCUTw-1h BCUTc-1l BCUTc-1h BCUTp-1l BCUTp-1h |
| BPolDescriptor | bpol |
| BasicGroupCountDescriptor | nBase |
| BondCountDescriptor | nB |
| CPSADescriptor | PPSA-1 PPSA-2 PPSA-3 PNSA-1 PNSA-2 PNSA-3 DPSA-1 DPSA-2 DPSA-3 FPSA-1 FPSA-2 FPSA-3 FNSA-1 FNSA-2 FNSA-3 WPSA-1 WPSA-2 WPSA-3 WNSA-1 WNSA-2 WNSA-3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA |
| CarbonTypesDescriptor | C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 |
| ChiChainDescriptor | SCH-3 SCH-4 SCH-5 SCH-6 SCH-7 VCH-3 VCH-4 VCH-5 VCH-6 VCH-7 |
| ChiClusterDescriptor | SC-3 SC-4 SC-5 SC-6 VC-3 VC-4 VC-5 VC-6 |
| ChiPathClusterDescriptor | SPC-4 SPC-5 SPC-6 VPC-4 VPC-5 VPC-6 |
| ChiPathDescriptor | SP-0 SP-1 SP-2 SP-3 SP-4 SP-5 SP-6 SP-7 VP-0 VP-1 VP-2 VP-3 VP-4 VP-5 VP-6 VP-7 |
| EccentricConnectivityIndexDescriptor | ECCEN |
| FMFDescriptor | FMF |
| FragmentComplexityDescriptor | fragC |
| GravitationalIndexDescriptor | GRAV-1 GRAV-2 GRAV-3 GRAVH-1 GRAVH-2 GRAVH-3 GRAV-4 GRAV-5 GRAV-6 |
| HBondAcceptorCountDescriptor | nHBAcc |
| HBondDonorCountDescriptor | nHBDon |
| HybridizationRatioDescriptor | HybRatio |
| IPMolecularLearningDescriptor | MolIP |
| KappaShapeIndicesDescriptor | Kier1 Kier2 Kier3 |
| KierHallSmartsDescriptor | khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb |
| LargestChainDescriptor | nAtomLC |
| LargestPiSystemDescriptor | nAtomP |
| LengthOverBreadthDescriptor | LOBMAX LOBMIN |
| LongestAliphaticChainDescriptor | nAtomLAC |
| MDEDescriptor | MDEC-11 MDEC-12 MDEC-13 MDEC-14 MDEC-22 MDEC-23 MDEC-24 MDEC-33 MDEC-34 MDEC-44 MDEO-11 MDEO-12 MDEO-22 MDEN-11 MDEN-12 MDEN-13 MDEN-22 MDEN-23 MDEN-33 |
| MannholdLogPDescriptor | MLogP |
| MomentOfInertiaDescriptor | MOMI-X MOMI-Y MOMI-Z MOMI-XY MOMI-XZ MOMI-YZ MOMI-R |
| PetitjeanNumberDescriptor | PetitjeanNumber |
| PetitjeanShapeIndexDescriptor | topoShape geomShape |
| RotatableBondsCountDescriptor | nRotB |
| RuleOfFiveDescriptor | LipinskiFailures |
| TPSADescriptor | TopoPSA |
| VABCDescriptor | VABC |
| VAdjMaDescriptor | VAdjMat |
| WHIMDescriptor | Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity |
| WeightDescriptor | MW |
| WeightedPathDescriptor | WTPT-1 WTPT-2 WTPT-3 WTPT-4 WTPT-5 |
| WienerNumbersDescriptor | WPATH WPOL |
| XLogPDescriptor | XLogP |
| ZagrebIndexDescriptor | Zagreb |
| Class |
Descriptors |
| AtomDegreeDescriptor | aNeg |
| AtomHybridizationDescriptor | aHyb |
| AtomHybridizationVSEPRDescriptor | hybr |
| AtomValenceDescriptor | val |
| BondsToAtomDescriptor | bondsToAtom |
| CovalentRadiusDescriptor | covalentRadius |
| DistanceToAtomDescriptor | distanceToAtom |
| EffectiveAtomPolarizabilityDescriptor | effAtomPol |
| IPAtomicHOSEDescriptor | ipAtomicHOSE |
| IPAtomicLearningDescriptor | ipAtomicLearning |
| InductiveAtomicHardnessDescriptor | indAtomHardnesss |
| InductiveAtomicSoftnessDescriptor | indAtomSoftness |
| IsProtonInAromaticSystemDescriptor | protonInArmaticSystem |
| IsProtonInConjugatedPiSystemDescriptor | protonInConjSystem |
| PartialPiChargeDescriptor | pepe |
| PartialSigmaChargeDescriptor | partialSigmaCharge |
| PartialTChargeMMFF94Descriptor | partialTCMMFF94 |
| PartialTChargePEOEDescriptor | pepeT |
| PeriodicTablePositionDescriptor | periodicTablePosition |
| PiElectronegativityDescriptor | elecPiA |
| ProtonAffinityHOSEDescriptor | protonAffiHOSE |
| ProtonTotalPartialChargeDescriptor | protonTotalPartialCharge1 protonTotalPartialCharge2 protonTotalPartialCharge3 protonTotalPartialCharge4 protonTotalPartialCharge5 |
| RDFProtonDescriptor\_G3R | g3r\_1 g3r\_2 g3r\_3 g3r\_4 g3r\_5 g3r\_6 g3r\_7 g3r\_8 g3r\_9 g3r\_10 g3r\_11 g3r\_12 g3r\_13 |
| RDFProtonDescriptor\_GDR | gDr\_1 gDr\_2 gDr\_3 gDr\_4 gDr\_5 gDr\_6 gDr\_7 |
| RDFProtonDescriptor\_GHR | RDF\_GHR\_0 RDF\_GHR\_1 RDF\_GHR\_2 RDF\_GHR\_3 RDF\_GHR\_4 RDF\_GHR\_5 RDF\_GHR\_6 RDF\_GHR\_7 RDF\_GHR\_8 RDF\_GHR\_9 RDF\_GHR\_10 RDF\_GHR\_11 RDF\_GHR\_12 RDF\_GHR\_13 RDF\_GHR\_14 |
| RDFProtonDescriptor\_GHR\_topol | gHrTop\_1 gHrTop\_2 gHrTop\_3 gHrTop\_4 gHrTop\_5 gHrTop\_6 gHrTop\_7 gHrTop\_8 gHrTop\_9 gHrTop\_10 gHrTop\_11 gHrTop\_12 gHrTop\_13 gHrTop\_14 gHrTop\_15 |
| RDFProtonDescriptor\_GSR | gSr\_1 gSr\_2 gSr\_3 gSr\_4 gSr\_5 gSr\_6 gSr\_7 |
| SigmaElectronegativityDescriptor | elecSigmA |
| StabilizationPlusChargeDescriptor | stabilPlusC |
| VdWRadiusDescriptor | vdwRadius |