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Summary of the currently available descriptors listing the descriptor type and the names of the individual values

Descriptor Type Descriptor Class DefinitionDescriptor Name
ALOGPConstitutional DescriptorCalculates atom additive logP and molar refractivity values as described by Ghose and CrippenALogP ALogp2 AMR
APolElectronic DescriptorDescriptor that calculates the sum of the atomic polarizabilities (including implicit hydrogens).apol
AminoAcidCountProtein Descriptor Constitutional DescriptorReturns the number of amino acids found in the systemnA nR nN nD nC nF nQ nE nG nH nI nP nL nK nM nS nT nY nV nW
AromaticAtomsCountConstitutional DescriptorDescriptor based on the number of aromatic atoms of a molecule.naAromAtom
AromaticBondsCountConstitutional DescriptorDescriptor based on the number of aromatic bonds of a molecule.nAromBond
AtomCountConstitutional DescriptorDescriptor based on the number of atoms of a certain element type.nAtom
AutocorrelationChargeTopological DescriptorThe Moreau-Broto autocorrelation descriptors using partial chargesATSc1 ATSc2 ATSc3 ATSc4 ATSc5
AutocorrelationMassTopological DescriptorThe Moreau-Broto autocorrelation descriptors using atomic weightATSm1 ATSm2 ATSm3 ATSm4 ATSm5
AutocorrelationPolarizabilityTopological DescriptorThe Moreau-Broto autocorrelation descriptors using polarizabilityATSp1 ATSp2 ATSp3 ATSp4 ATSp5
BCUTHybrid DescriptorEigenvalue 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
BPolElectronic DescriptorDescriptor 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
BondCountConstitutional DescriptorDescriptor based on the number of bonds of a certain bond order.nB
CPSAElectronic Descriptor Geometrical DescriptorA variety of descriptors combining surface area and partial charge informationPPSA-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
CarbonTypesTopological DescriptorCharacterizes the carbon connectivity in terms of hybridizationC1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3
ChiChainTopological DescriptorEvaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6SCH-3 SCH-4 SCH-5 SCH-6 SCH-7 VCH-3 VCH-4 VCH-5 VCH-6 VCH-7
ChiClusterTopological DescriptorEvaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7SC-3 SC-4 SC-5 SC-6 VC-3 VC-4 VC-5 VC-6
ChiPathClusterTopological DescriptorEvaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6SPC-4 SPC-5 SPC-6 VPC-4 VPC-5 VPC-6
ChiPathTopological DescriptorEvaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7SP-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
EccentricConnectivityIndexTopological DescriptorA topological descriptor combining distance and adjacency information.ECCEN
FragmentComplexityTopological DescriptorClass that returns the complexity of a system. The complexity is defined as @cdk.cite{Nilakantan06}fragC
GravitationalIndexGeometrical DescriptorDescriptor 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
HBondAcceptorCountElectronic DescriptorDescriptor that calculates the number of hydrogen bond acceptors.nHBAcc
HBondDonorCountElectronic DescriptorDescriptor that calculates the number of hydrogen bond donors.nHBDon
KappaShapeIndicesTopological DescriptorDescriptor that calculates Kier and Hall kappa molecular shape indices.Kier1 Kier2 Kier3
KierHallSmartsTopological DescriptorCounts the number of occurrences of the E-state fragmentskhs.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
LargestChainConstitutional DescriptorReturns the number of atoms in the largest chainnAtomLC
LargestPiSystemConstitutional DescriptorReturns the number of atoms in the largest pi chainnAtomP
LengthOverBreadthGeometrical DescriptorCalculates the ratio of length to breadth.LOBMAX LOBMIN
LongestAliphaticChainConstitutional DescriptorReturns the number of atoms in the longest aliphatic chainnAtomLAC
MDETopological DescriptorEvaluate molecular distance edge descriptors for C, N and OMDEC-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
MomentOfInertiaGeometrical DescriptorDescriptor 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
PetitjeanNumberTopological DescriptorDescriptor that calculates the Petitjean Number of a molecule.PetitjeanNumber
PetitjeanShapeIndexGeometrical Descriptor Topological DescriptorThe topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule.topoShape geomShape
RotatableBondsCountConstitutional DescriptorDescriptor that calculates the number of nonrotatable bonds on a molecule.nRotB
RuleOfFiveConstitutional DescriptorThis Class contains a method that returns the number failures of the Lipinski's Rule Of Five.LipinskiFailures
TPSATopologicalDescriptor Electronic DescriptorCalculation of topological polar surface area based on fragment contributions .TopoPSA
VAdjMaTopological DescriptorDescriptor that calculates the vertex adjacency information of a molecule.VAdjMat
WHIMHybrid DescriptorHolistic 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
WeightConstitutional DescriptorDescriptor based on the weight of atoms of a certain element type. If no element is specified, the returned value is the Molecular WeightMW
WeightedPathTopological DescriptorThe weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.WTPT-1 WTPT-2 WTPT-3 WTPT-4 WTPT-5
WienerNumbersTopological DescriptorThis class calculates Wiener path number and Wiener polarity number.WPATH WPOL
XLogPConstitutional DescriptorPrediction of logP based on the atom-type method called XLogP.XLogP
ZagrebIndexTopological DescriptorThe sum of the squared atom degrees of all heavy atoms.Zagreb