| Descriptor | Definition | Values |
|---|---|---|
| ALOGP | Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and | ALogP ALogp2 AMR |
| APol | Descriptor that calculates the sum of the atomic polarizabilities (including implicit hydrogens). | apol |
| AminoAcidCount | Returns the number of amino acids found in the system | nA nR nN nD nC nF nQ nE nG nH nI nP nL nK nM nS nT nY nV nW |
| AromaticAtomsCount | Descriptor based on the number of aromatic atoms of a molecule. | naAromAtom |
| AromaticBondsCount | Descriptor based on the number of aromatic bonds of a molecule. | nAromBond |
| AtomCount | Descriptor based on the number of atoms of a certain element type. | nAtom |
| AutocorrelationCharge | The Moreau-Broto autocorrelation descriptors using partial charges | ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 |
| AutocorrelationMass | The Moreau-Broto autocorrelation descriptors using atomic weight | ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 |
| AutocorrelationPolarizability | The Moreau-Broto autocorrelation descriptors using polarizability | ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 |
| BCUT | Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. . | BCUTw-1l BCUTw-1h BCUTc-1l BCUTc-1h BCUTp-1l BCUTp-1h |
| BPol | Descriptor that calculates the sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens). | bpol |
| BondCount | Descriptor based on the number of bonds of a certain bond order. | nB |
| CPSA | A variety of descriptors combining surface area and partial charge information | 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 |
| CarbonTypes | Characterizes the carbon connectivity in terms of hybridization | C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 |
| ChiChain | Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6 | SCH-3 SCH-4 SCH-5 SCH-6 SCH-7 VCH-3 VCH-4 VCH-5 VCH-6 VCH-7 |
| ChiCluster | Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7 | SC-3 SC-4 SC-5 SC-6 VC-3 VC-4 VC-5 VC-6 |
| ChiPathCluster | Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6 | SPC-4 SPC-5 SPC-6 VPC-4 VPC-5 VPC-6 |
| ChiPath | Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7 | 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 |
| EccentricConnectivityIndex | A topological descriptor combining distance and adjacency information. | ECCEN |
| FragmentComplexity | Class that returns the complexity of a system. The complexity is defined as @cdk.cite{Nilakantan06} | fragC |
| GravitationalIndex | Descriptor characterizing the mass distribution of the molecule. | GRAV-1 GRAV-2 GRAV-3 GRAVH-1 GRAVH-2 GRAVH-3 GRAV-4 GRAV-5 GRAV-6 |
| HBondAcceptorCount | Descriptor that calculates the number of hydrogen bond acceptors. | nHBAcc |
| HBondDonorCount | Descriptor that calculates the number of hydrogen bond donors. | nHBDon |
| IPMolecularLearning | Descriptor that evaluates the ionization potential. | MolIP |
| KappaShapeIndices | Descriptor that calculates Kier and Hall kappa molecular shape indices. | Kier1 Kier2 Kier3 |
| KierHallSmarts | Counts the number of occurrences of the E-state fragments | 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 |
| LargestChain | Returns the number of atoms in the largest chain | nAtomLC |
| LargestPiSystem | Returns the number of atoms in the largest pi chain | nAtomP |
| LengthOverBreadth | Calculates the ratio of length to breadth. | LOBMAX LOBMIN |
| LongestAliphaticChain | Returns the number of atoms in the longest aliphatic chain | nAtomLAC |
| MDE | Evaluate molecular distance edge descriptors for C, N and O | 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 |
| MomentOfInertia | Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration. | MOMI-X MOMI-Y MOMI-Z MOMI-XY MOMI-XZ MOMI-YZ MOMI-R |
| PetitjeanNumber | Descriptor that calculates the Petitjean Number of a molecule. | PetitjeanNumber |
| PetitjeanShapeIndex | The topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule. | topoShape geomShape |
| RotatableBondsCount | Descriptor that calculates the number of nonrotatable bonds on a molecule. | nRotB |
| RuleOfFive | This Class contains a method that returns the number failures of the Lipinski's Rule Of Five. | LipinskiFailures |
| TPSA | Calculation of topological polar surface area based on fragment contributions . | TopoPSA |
| VAdjMa | Descriptor that calculates the vertex adjacency information of a molecule. | VAdjMat |
| WHIM | Holistic descriptors described by Todeschini et al . | 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 |
| Weight | Descriptor based on the weight of atoms of a certain element type. If no element is specified, the returned value is the Molecular Weight | MW |
| WeightedPath | The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching. | WTPT-1 WTPT-2 WTPT-3 WTPT-4 WTPT-5 |
| WienerNumbers | This class calculates Wiener path number and Wiener polarity number. | WPATH WPOL |
| XLogP | Prediction of logP based on the atom-type method called XLogP. | XLogP |
| ZagrebIndex | The sum of the squared atom degrees of all heavy atoms. | Zagreb |
| Descriptor | Definition | Values |
| BondPartialPiCharge | Descriptor that calculates bond-pi Partial charge of a bond. | pepeB |
| BondPartialSigmaCharge | Descriptor that calculates bond-sigma Partial charge of a bond. | peoeB |
| BondPartialTCharge | Descriptor that calculates bond-total Partial charge of a bond. | pCB |
| BondSigmaElectronegativity | Descriptor that calculates of bond-Polarizability of a bond. | elecSigB |
| IPBondLearning | null | ipBondLearning |
| MassNumberDifference | null | MNDiff |
| Descriptor | Definition | Values |
| AtomDegree | Descriptor that calculates the number of not-Hs substituents of an atom. | aNeg |
| AtomHybridization | Descriptor that returns the hybridization state of an atom. | aHyb |
| AtomHybridizationVSEPR | Descriptor that returns the hybridization state of an atom. | hybr |
| AtomValence | Descriptor that calculates the valence of an atom. | val |
| BondsToAtom | Descriptor based on the number of bonds on the shortest path between two atoms. | bondsToAtom |
| CovalentRadius | Descriptor that returns the covalent radius of a given atom. | covalentRadius |
| DistanceToAtom | Descriptor that calculates the 3D distance between two atoms. | distanceToAtom |
| EffectiveAtomPolarizability | Descriptor that calculates the effective polarizability of a given heavy atom. | effAtomPol |
| IPAtomicHOSE | null | ipAtomicHOSE |
| IPAtomicLearning | null | ipAtomicLearning |
| InductiveAtomicHardness | This class calculates the atomic hardness of a given atom. | indAtomHardnesss |
| InductiveAtomicSoftness | This class calculates the atomic softness of a given atom. | indAtomSoftness |
| IsProtonInAromaticSystem | This Class contains a method that returns 1 if the protons is directly bonded to an aromatic system, it returns 2 if the distance between aromatic system and proton is 2 bonds, and 0 for other positions. | protonInArmaticSystem |
| IsProtonInConjugatedPiSystem | This Class contains a method that returns true if the protons is directly bonded to a pi system. | protonInConjSystem |
| PartialPiCharge | Descriptor that calculates pi partial charges in pi-bonded systems of an heavy atom. | pepe |
| PartialSigmaCharge | Descriptor that calculates sigma partial charges in sigma-bonded systems (PEOE) of an heavy atom. | partialSigmaCharge |
| PartialTChargeMMFF94 | Descriptor that calculates total partial charges of an heavy atom. | partialTCMMFF94 |
| PartialTChargePEOE | null | pepeT |
| PeriodicTablePosition | Descriptor that returns the period in the periodic table of an atom belonging to an atom container | periodicTablePosition |
| PiElectronegativity | This algorithm contains a method that returns the pi electronegativity for a given atom. | elecPiA |
| ProtonAffinityHOSE | null | protonAffiHOSE |
| RDFProton_G3R | Calculation of RDF proton descriptor based on . | 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 |
| RDFProton_GDR | Calculation of RDF proton descriptor based on . | gDr_1 gDr_2 gDr_3 gDr_4 gDr_5 gDr_6 gDr_7 |
| RDFProton_GHR | Calculation of RDF proton descriptor based on . | 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 |
| RDFProton_GHR_topol | Calculation of RDF proton descriptor based on . | 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 |
| RDFProton_GSR | Calculation of RDF proton descriptor based on . | gSr_1 gSr_2 gSr_3 gSr_4 gSr_5 gSr_6 gSr_7 |
| SigmaElectronegativity | This Class contains a method that returns the sigma electronegativity for a given atom. | elecSigmA |
| StabilizationPlusCharge | null | stabilPlusC |
| VdWRadius | Descriptor that returns the VdW radius of a given atom. | vdwRadius |