Summary of the currently available descriptors listing the descr= iptor type and the names of the individual values
| Descriptor Typ=
e |
Descriptor Cla=
ss |
Definition | Descriptor Nam= e |
|---|---|---|---|
| ALOGP | Constitutional Descriptor | Calculates atom additive logP and molar refracti= vity 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 s= ystem | 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 cer= tain element type. | nAtom |
| AutocorrelationCharge | Topological Descriptor | The Moreau-Broto autocorrelation descriptors usi= ng partial charges | ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 |
| AutocorrelationMass | Topological Descriptor | The Moreau-Broto autocorrelation descriptors usi= ng atomic weight | ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 |
| AutocorrelationPolarizability | Topological Descriptor | The Moreau-Broto autocorrelation descriptors usi= ng polarizability | ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 |
| BCUT | Hybrid Descriptor | Eigenvalue based descriptor noted for its utilit= y in chemical diversity described by Pearlman et al. . | BCUTw-1l BCUTw-1h BCUTc-1l BCUTc-1h BCUTp-1l BCU= Tp-1h |
| BPol | Electronic Descriptor | Descriptor that calculates the sum of the absolu= te value of the difference between atomic polarizabilities of all bonded at= oms in the molecule (including implicit hydrogens). | bpol |
| BondCount | Constitutional Descriptor | Descriptor based on the number of bonds of a cer= tain 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 o= f 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 indice= s 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 i= ndices 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 o= f 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. T= he 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 GRA= V-4 GRAV-5 GRAV-6 |
| HBondAcceptorCount | Electronic Descriptor | Descriptor that calculates the number of hydroge= n bond acceptors. | nHBAcc |
| HBondDonorCount | Electronic Descriptor | Descriptor that calculates the number of hydroge= n bond donors. | nHBDon |
| KappaShapeIndices | Topological Descriptor | Descriptor that calculates Kier and Hall kappa m= olecular 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 kh= s.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.ssN= H2 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.ssss= sP 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.s= ssssAs 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.sssP= bH 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 ch= ain | nAtomP |
| LengthOverBreadth | Geometrical Descriptor | Calculates the ratio of length to breadth. | LOBMAX LOBMIN |
| LongestAliphaticChain | Constitutional Descriptor | Returns the number of atoms in the longest aliph= atic 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 MDE= N-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 MOM= I-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 desc= ribed Petitjean and Bath et al. respectively. Both measure the anisotropy i= n a molecule. | topoShape geomShape |
| RotatableBondsCount | Constitutional Descriptor | Descriptor that calculates the number of nonrota= table bonds on a molecule. | nRotB |
| RuleOfFive | Constitutional Descriptor | This Class contains a method that returns the nu= mber failures of the Lipinski's Rule Of Five. | LipinskiFailures |
| TPSA | TopologicalDescriptor Electronic Descriptor | Calculation of topological polar surface area ba= sed 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 Wnu= 1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity We= ta2.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 cer= tain element type. If no element is specified, the returned value is the Mo= lecular Weight | MW |
| WeightedPath | Topological Descriptor | The weighted path (molecular ID) descriptors des= cribed 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 Wie= ner 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 |