Summary of the currently available descriptors listing the descriptor type and the names of the individual values
Descriptor Type  | Descriptor Class | Definition | Descriptor Name |
|---|---|---|---|
| ALOGP | Constitutional Descriptor | Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen | ALogP ALogp2 AMR |
| APol | Electronic Descriptor | Descriptor that calculates the sum of the atomic polarizabilities (including implicit hydrogens). | apol |
| AminoAcidCount | Protein Descriptor Constitutional Descriptor | 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 | Constitutional Descriptor | Descriptor based on the number of aromatic atoms of a molecule. | naAromAtom |
| AromaticBondsCount | Constitutional Descriptor | Descriptor based on the number of aromatic bonds of a molecule. | nAromBond |
| AtomCount | Constitutional Descriptor | Descriptor based on the number of atoms of a certain element type. | nAtom |
| AutocorrelationCharge | Topological Descriptor | The Moreau-Broto autocorrelation descriptors using partial charges | ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 |
| AutocorrelationMass | Topological Descriptor | The Moreau-Broto autocorrelation descriptors using atomic weight | ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 |
| AutocorrelationPolarizability | Topological Descriptor | The Moreau-Broto autocorrelation descriptors using polarizability | ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 |
| BCUT | Hybrid Descriptor | 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 | Electronic Descriptor | 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 | Constitutional Descriptor | Descriptor based on the number of bonds of a certain bond order. | nB |
| CPSA | Electronic Descriptor Geometrical Descriptor | 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 | Topological Descriptor | Characterizes the carbon connectivity in terms of hybridization | C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 |
| ChiChain | Topological Descriptor | 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 | Topological Descriptor | 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 | Topological Descriptor | 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 | Topological Descriptor | 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 | Topological Descriptor | A topological descriptor combining distance and adjacency information. | ECCEN |
| FragmentComplexity | Topological Descriptor | Class that returns the complexity of a system. The complexity is defined as @cdk.cite{Nilakantan06} | fragC |
| GravitationalIndex | Geometrical Descriptor | 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 | Electronic Descriptor | Descriptor that calculates the number of hydrogen bond acceptors. | nHBAcc |
| HBondDonorCount | Electronic Descriptor | Descriptor that calculates the number of hydrogen bond donors. | nHBDon |
| KappaShapeIndices | Topological Descriptor | Descriptor that calculates Kier and Hall kappa molecular shape indices. | Kier1 Kier2 Kier3 |
| KierHallSmarts | Topological Descriptor | 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 | Constitutional Descriptor | Returns the number of atoms in the largest chain | nAtomLC |
| LargestPiSystem | Constitutional Descriptor | Returns the number of atoms in the largest pi chain | nAtomP |
| LengthOverBreadth | Geometrical Descriptor | Calculates the ratio of length to breadth. | LOBMAX LOBMIN |
| LongestAliphaticChain | Constitutional Descriptor | Returns the number of atoms in the longest aliphatic chain | nAtomLAC |
| MDE | Topological Descriptor | 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 | Geometrical Descriptor | 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 | Topological Descriptor | Descriptor that calculates the Petitjean Number of a molecule. | PetitjeanNumber |
| PetitjeanShapeIndex | Geometrical Descriptor Topological Descriptor | The topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule. | topoShape geomShape |
| RotatableBondsCount | Constitutional Descriptor | Descriptor that calculates the number of nonrotatable bonds on a molecule. | nRotB |
| RuleOfFive | Constitutional Descriptor | This Class contains a method that returns the number failures of the Lipinski's Rule Of Five. | LipinskiFailures |
| TPSA | TopologicalDescriptor Electronic Descriptor | Calculation of topological polar surface area based on fragment contributions . | TopoPSA |
| VAdjMa | Topological Descriptor | Descriptor that calculates the vertex adjacency information of a molecule. | VAdjMat |
| WHIM | Hybrid Descriptor | 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 | Constitutional Descriptor | 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 | Topological Descriptor | The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching. | WTPT-1 WTPT-2 WTPT-3 WTPT-4 WTPT-5 |
| WienerNumbers | Topological Descriptor | This class calculates Wiener path number and Wiener polarity number. | WPATH WPOL |
| XLogP | Constitutional Descriptor | Prediction of logP based on the atom-type method called XLogP. | XLogP |
| ZagrebIndex | Topological Descriptor | The sum of the squared atom degrees of all heavy atoms. | Zagreb |