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authorgebele <gebele@in-silico.ch>2018-12-04 11:40:46 +0000
committergebele <gebele@in-silico.ch>2018-12-04 11:40:46 +0000
commit750e91ae181c06c2f9d067d540d2d336274049b0 (patch)
treee66dacb3033dbf578c21315bccb6cc768c238277
parent02860ae699b062f7b3a32e8f7fcec3e2607e5451 (diff)
added descriptors list to API
-rw-r--r--api/api.json349
1 files changed, 349 insertions, 0 deletions
diff --git a/api/api.json b/api/api.json
index faeacb0..00411f5 100644
--- a/api/api.json
+++ b/api/api.json
@@ -56,6 +56,355 @@
"x-orn-@type": "x-orn:Descriptor",
"x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor",
"x-orn:method": "Get",
+ "x-orn:returns": {
+ "Openbabel.HBA1": "Number of Hydrogen Bond Acceptors 1 (JoelLib)",
+ "Openbabel.HBA2": "Number of Hydrogen Bond Acceptors 2 (JoelLib)",
+ "Openbabel.HBD": "Number of Hydrogen Bond Donors (JoelLib)",
+ "Openbabel.MP": "Melting point",
+ "Openbabel.MR": "molar refractivity",
+ "Openbabel.MW": "Molecular Weight filter",
+ "Openbabel.TPSA": "topological polar surface area",
+ "Openbabel.abonds": "Number of aromatic bonds",
+ "Openbabel.atoms": "Number of atoms",
+ "Openbabel.bonds": "Number of bonds",
+ "Openbabel.dbonds": "Number of double bonds",
+ "Openbabel.logP": "octanol/water partition coefficient",
+ "Openbabel.nF": "Number of Fluorine Atoms",
+ "Openbabel.rotors": "Rotatable bonds filter",
+ "Openbabel.sbonds": "Number of single bonds",
+ "Openbabel.tbonds": "Number of triple bonds",
+ "Cdk.SmallRing.nSmallRings": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.",
+ "Cdk.SmallRing.nAromRings": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.",
+ "Cdk.SmallRing.nRingBlocks": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.",
+ "Cdk.SmallRing.nAromBlocks": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.",
+ "Cdk.SmallRing.nRings3": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.",
+ "Cdk.SmallRing.nRings4": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.",
+ "Cdk.SmallRing.nRings5": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.",
+ "Cdk.SmallRing.nRings6": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.",
+ "Cdk.SmallRing.nRings7": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.",
+ "Cdk.SmallRing.nRings8": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.",
+ "Cdk.SmallRing.nRings9": "An enumeration of all the small rings (sizes 3 to 9) in a molecule, which can be obtained quickly and deterministically.",
+ "Cdk.FractionalPSA.tpsaEfficiency": "Polar surface area expressed as a ratio to molecular size. Calculates tpsaEfficiency, which is to TPSADescriptor/ molecular weight, in units of square Angstroms per Dalton.",
+ "Cdk.ZagrebIndex.Zagreb": "The sum of the squared atom degrees of all heavy atoms.",
+ "Cdk.XLogP.XLogP": "Prediction of logP based on the atom-type method called XLogP.",
+ "Cdk.WienerNumbers.WPATH": "This class calculates Wiener path number and Wiener polarity number.",
+ "Cdk.WienerNumbers.WPOL": "This class calculates Wiener path number and Wiener polarity number.",
+ "Cdk.WHIM.Wlambda1.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.Wlambda2.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.Wlambda3.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.Wnu1.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.Wnu2.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.Wgamma1.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.Wgamma2.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.Wgamma3.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.Weta1.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.Weta2.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.Weta3.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.WT.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.WA.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.WV.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.WK.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.WG.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WHIM.WD.unity": "Holistic descriptors described by Todeschini et al .",
+ "Cdk.WeightedPath.WTPT-1": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.",
+ "Cdk.WeightedPath.WTPT-2": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.",
+ "Cdk.WeightedPath.WTPT-3": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.",
+ "Cdk.WeightedPath.WTPT-4": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.",
+ "Cdk.WeightedPath.WTPT-5": "The weighted path (molecular ID) descriptors described by Randic. They characterize molecular branching.",
+ "Cdk.Weight.MW": "Descriptor based on the weight of atoms of a certain element type. If no element is specified, the returned value is the Molecular Weight",
+ "Cdk.VAdjMa.VAdjMat": "Descriptor that calculates the vertex adjacency information of a molecule.",
+ "Cdk.VABC.VABC": "Describes the volume of a molecule.",
+ "Cdk.TPSA.TopoPSA": "Calculation of topological polar surface area based on fragment contributions .",
+ "Cdk.RuleOfFive.LipinskiFailures": "This Class contains a method that returns the number failures of the Lipinski's Rule Of Five.",
+ "Cdk.RotatableBondsCount.nRotB": "Descriptor that calculates the number of nonrotatable bonds on a molecule.",
+ "Cdk.PetitjeanShapeIndex.topoShape": "The topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule.",
+ "Cdk.PetitjeanShapeIndex.geomShape": "The topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule.",
+ "Cdk.PetitjeanNumber.PetitjeanNumber": "Descriptor that calculates the Petitjean Number of a molecule.",
+ "Cdk.MomentOfInertia.MOMI-X": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.",
+ "Cdk.MomentOfInertia.MOMI-Y": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.",
+ "Cdk.MomentOfInertia.MOMI-Z": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.",
+ "Cdk.MomentOfInertia.MOMI-XY": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.",
+ "Cdk.MomentOfInertia.MOMI-XZ": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.",
+ "Cdk.MomentOfInertia.MOMI-YZ": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.",
+ "Cdk.MomentOfInertia.MOMI-R": "Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.",
+ "Cdk.MDE.MDEC-11": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEC-12": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEC-13": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEC-14": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEC-22": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEC-23": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEC-24": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEC-33": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEC-34": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEC-44": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEO-11": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEO-12": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEO-22": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEN-11": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEN-12": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEN-13": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEN-22": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEN-23": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MDE.MDEN-33": "Evaluate molecular distance edge descriptors for C, N and O",
+ "Cdk.MannholdLogP.MLogP": "Descriptor that calculates the LogP based on a simple equation using the number of carbons and hetero atoms .",
+ "Cdk.LongestAliphaticChain.nAtomLAC": "Returns the number of atoms in the longest aliphatic chain",
+ "Cdk.LengthOverBreadth.LOBMAX": "Calculates the ratio of length to breadth.",
+ "Cdk.LengthOverBreadth.LOBMIN": "Calculates the ratio of length to breadth.",
+ "Cdk.LargestPiSystem.nAtomP": "Returns the number of atoms in the largest pi chain",
+ "Cdk.LargestChain.nAtomLC": "Returns the number of atoms in the largest chain",
+ "Cdk.KierHallSmarts.khs.sLi": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssBe": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssssBe": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssBH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sssB": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssssB": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sCH3": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.dCH2": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssCH2": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.tCH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.dsCH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.aaCH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sssCH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ddC": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.tsC": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.dssC": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.aasC": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.aaaC": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssssC": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sNH3": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sNH2": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssNH2": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.dNH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssNH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.aaNH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.tN": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sssNH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.dsN": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.aaN": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sssN": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ddsN": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.aasN": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssssN": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sOH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.dO": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssO": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.aaO": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sF": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sSiH3": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssSiH2": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sssSiH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssssSi": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sPH2": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssPH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sssP": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.dsssP": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sssssP": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sSH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.dS": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssS": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.aaS": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.dssS": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ddssS": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sCl": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sGeH3": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssGeH2": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sssGeH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssssGe": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sAsH2": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssAsH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sssAs": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sssdAs": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sssssAs": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sSeH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.dSe": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssSe": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.aaSe": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.dssSe": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ddssSe": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sBr": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sSnH3": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssSnH2": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sssSnH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssssSn": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sI": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sPbH3": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssPbH2": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.sssPbH": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KierHallSmarts.khs.ssssPb": "Counts the number of occurrences of the E-state fragments",
+ "Cdk.KappaShapeIndices.Kier1": "Descriptor that calculates Kier and Hall kappa molecular shape indices.",
+ "Cdk.KappaShapeIndices.Kier2": "Descriptor that calculates Kier and Hall kappa molecular shape indices.",
+ "Cdk.KappaShapeIndices.Kier3": "Descriptor that calculates Kier and Hall kappa molecular shape indices.",
+ "Cdk.HybridizationRatio.HybRatio": "Characterizes molecular complexity in terms of carbon hybridization states.",
+ "Cdk.HBondDonorCount.nHBDon": "Descriptor that calculates the number of hydrogen bond donors.",
+ "Cdk.HBondAcceptorCount.nHBAcc": "Descriptor that calculates the number of hydrogen bond acceptors.",
+ "Cdk.GravitationalIndex.GRAV-1": "Descriptor characterizing the mass distribution of the molecule.",
+ "Cdk.GravitationalIndex.GRAV-2": "Descriptor characterizing the mass distribution of the molecule.",
+ "Cdk.GravitationalIndex.GRAV-3": "Descriptor characterizing the mass distribution of the molecule.",
+ "Cdk.GravitationalIndex.GRAVH-1": "Descriptor characterizing the mass distribution of the molecule.",
+ "Cdk.GravitationalIndex.GRAVH-2": "Descriptor characterizing the mass distribution of the molecule.",
+ "Cdk.GravitationalIndex.GRAVH-3": "Descriptor characterizing the mass distribution of the molecule.",
+ "Cdk.GravitationalIndex.GRAV-4": "Descriptor characterizing the mass distribution of the molecule.",
+ "Cdk.GravitationalIndex.GRAV-5": "Descriptor characterizing the mass distribution of the molecule.",
+ "Cdk.GravitationalIndex.GRAV-6": "Descriptor characterizing the mass distribution of the molecule.",
+ "Cdk.FragmentComplexity.fragC": "Class that returns the complexity of a system. The complexity is defined as @cdk.cite{Nilakantan06}",
+ "Cdk.FMF.FMF": "Descriptor characterizing molecular complexity in terms of its Murcko framework",
+ "Cdk.EccentricConnectivityIndex.ECCEN": "A topological descriptor combining distance and adjacency information.",
+ "Cdk.CPSA.PPSA-1": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.PPSA-2": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.PPSA-3": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.PNSA-1": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.PNSA-2": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.PNSA-3": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.DPSA-1": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.DPSA-2": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.DPSA-3": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.FPSA-1": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.FPSA-2": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.FPSA-3": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.FNSA-1": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.FNSA-2": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.FNSA-3": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.WPSA-1": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.WPSA-2": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.WPSA-3": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.WNSA-1": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.WNSA-2": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.WNSA-3": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.RPCG": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.RNCG": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.RPCS": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.RNCS": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.THSA": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.TPSA": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.RHSA": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.CPSA.RPSA": "A variety of descriptors combining surface area and partial charge information",
+ "Cdk.ChiPath.SP-0": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.SP-1": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.SP-2": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.SP-3": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.SP-4": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.SP-5": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.SP-6": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.SP-7": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.VP-0": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.VP-1": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.VP-2": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.VP-3": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.VP-4": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.VP-5": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.VP-6": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPath.VP-7": "Evaluates the Kier & Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7",
+ "Cdk.ChiPathCluster.SPC-4": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6",
+ "Cdk.ChiPathCluster.SPC-5": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6",
+ "Cdk.ChiPathCluster.SPC-6": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6",
+ "Cdk.ChiPathCluster.VPC-4": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6",
+ "Cdk.ChiPathCluster.VPC-5": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6",
+ "Cdk.ChiPathCluster.VPC-6": "Evaluates the Kier & Hall Chi path cluster indices of orders 4,5 and 6",
+ "Cdk.ChiCluster.SC-3": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7",
+ "Cdk.ChiCluster.SC-4": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7",
+ "Cdk.ChiCluster.SC-5": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7",
+ "Cdk.ChiCluster.SC-6": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7",
+ "Cdk.ChiCluster.VC-3": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7",
+ "Cdk.ChiCluster.VC-4": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7",
+ "Cdk.ChiCluster.VC-5": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7",
+ "Cdk.ChiCluster.VC-6": "Evaluates the Kier & Hall Chi cluster indices of orders 3,4,5,6 and 7",
+ "Cdk.ChiChain.SCH-3": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6",
+ "Cdk.ChiChain.SCH-4": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6",
+ "Cdk.ChiChain.SCH-5": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6",
+ "Cdk.ChiChain.SCH-6": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6",
+ "Cdk.ChiChain.SCH-7": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6",
+ "Cdk.ChiChain.VCH-3": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6",
+ "Cdk.ChiChain.VCH-4": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6",
+ "Cdk.ChiChain.VCH-5": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6",
+ "Cdk.ChiChain.VCH-6": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6",
+ "Cdk.ChiChain.VCH-7": "Evaluates the Kier & Hall Chi chain indices of orders 3,4,5 and 6",
+ "Cdk.CarbonTypes.C1SP1": "Characterizes the carbon connectivity in terms of hybridization",
+ "Cdk.CarbonTypes.C2SP1": "Characterizes the carbon connectivity in terms of hybridization",
+ "Cdk.CarbonTypes.C1SP2": "Characterizes the carbon connectivity in terms of hybridization",
+ "Cdk.CarbonTypes.C2SP2": "Characterizes the carbon connectivity in terms of hybridization",
+ "Cdk.CarbonTypes.C3SP2": "Characterizes the carbon connectivity in terms of hybridization",
+ "Cdk.CarbonTypes.C1SP3": "Characterizes the carbon connectivity in terms of hybridization",
+ "Cdk.CarbonTypes.C2SP3": "Characterizes the carbon connectivity in terms of hybridization",
+ "Cdk.CarbonTypes.C3SP3": "Characterizes the carbon connectivity in terms of hybridization",
+ "Cdk.CarbonTypes.C4SP3": "Characterizes the carbon connectivity in terms of hybridization",
+ "Cdk.BPol.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).",
+ "Cdk.BondCount.nB": "Descriptor based on the number of bonds of a certain bond order.",
+ "Cdk.BCUT.BCUTw-1l": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .",
+ "Cdk.BCUT.BCUTw-1h": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .",
+ "Cdk.BCUT.BCUTc-1l": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .",
+ "Cdk.BCUT.BCUTc-1h": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .",
+ "Cdk.BCUT.BCUTp-1l": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .",
+ "Cdk.BCUT.BCUTp-1h": "Eigenvalue based descriptor noted for its utility in chemical diversity described by Pearlman et al. .",
+ "Cdk.BasicGroupCount.nBase": "Returns the number of basic groups.",
+ "Cdk.AutocorrelationPolarizability.ATSp1": "The Moreau-Broto autocorrelation descriptors using polarizability",
+ "Cdk.AutocorrelationPolarizability.ATSp2": "The Moreau-Broto autocorrelation descriptors using polarizability",
+ "Cdk.AutocorrelationPolarizability.ATSp3": "The Moreau-Broto autocorrelation descriptors using polarizability",
+ "Cdk.AutocorrelationPolarizability.ATSp4": "The Moreau-Broto autocorrelation descriptors using polarizability",
+ "Cdk.AutocorrelationPolarizability.ATSp5": "The Moreau-Broto autocorrelation descriptors using polarizability",
+ "Cdk.AutocorrelationMass.ATSm1": "The Moreau-Broto autocorrelation descriptors using atomic weight",
+ "Cdk.AutocorrelationMass.ATSm2": "The Moreau-Broto autocorrelation descriptors using atomic weight",
+ "Cdk.AutocorrelationMass.ATSm3": "The Moreau-Broto autocorrelation descriptors using atomic weight",
+ "Cdk.AutocorrelationMass.ATSm4": "The Moreau-Broto autocorrelation descriptors using atomic weight",
+ "Cdk.AutocorrelationMass.ATSm5": "The Moreau-Broto autocorrelation descriptors using atomic weight",
+ "Cdk.AutocorrelationCharge.ATSc1": "The Moreau-Broto autocorrelation descriptors using partial charges",
+ "Cdk.AutocorrelationCharge.ATSc2": "The Moreau-Broto autocorrelation descriptors using partial charges",
+ "Cdk.AutocorrelationCharge.ATSc3": "The Moreau-Broto autocorrelation descriptors using partial charges",
+ "Cdk.AutocorrelationCharge.ATSc4": "The Moreau-Broto autocorrelation descriptors using partial charges",
+ "Cdk.AutocorrelationCharge.ATSc5": "The Moreau-Broto autocorrelation descriptors using partial charges",
+ "Cdk.AtomCount.nAtom": "Descriptor based on the number of atoms of a certain element type.",
+ "Cdk.AromaticBondsCount.nAromBond": "Descriptor based on the number of aromatic bonds of a molecule.",
+ "Cdk.AromaticAtomsCount.naAromAtom": "Descriptor based on the number of aromatic atoms of a molecule.",
+ "Cdk.APol.apol": "Descriptor that calculates the sum of the atomic polarizabilities (including implicit hydrogens).",
+ "Cdk.ALOGP.ALogP": "Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and",
+ "Cdk.ALOGP.ALogp2": "Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and",
+ "Cdk.ALOGP.AMR": "Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and",
+ "Cdk.AcidicGroupCount.nAcid": "Returns the number of acidic groups.",
+ "Joelib.FractionRotatableBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.GeometricalDiameter": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.GeometricalRadius": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.GeometricalShapeCoefficient": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.GraphShapeCoefficient": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.KierShape1": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.KierShape2": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.KierShape3": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.LogP": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.MolarRefractivity": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.MolecularWeight": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.PolarSurfaceArea": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.RotatableBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.TopologicalDiameter": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.TopologicalRadius": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.ZagrebIndex1": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.AcidicGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.AliphaticOHGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.AromaticBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.AromaticOHGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.BasicGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.HBA1": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.HBA2": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.HBD1": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.HBD2": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.HeavyBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.HeteroCycles": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.HydrophobicGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.NO2Groups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.NumberOfAtoms": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.NumberOfB": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.NumberOfBonds": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.NumberOfBr": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.NumberOfC": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.NumberOfCl": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.NumberOfF": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.NumberOfHal": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.NumberOfI": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.NumberOfN": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.NumberOfO": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.NumberOfP": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.NumberOfS": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.OSOGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.SO2Groups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details.",
+ "Joelib.count.SOGroups": "JOELIb does not provide meaningful descriptions, see java/JoelibDescriptors.java for details."
+ },
"tags": [
"compound",
"descriptor"