{ "openapi": "3.0.0", "x-orn-@id": "https://lazar.prod.openrisknet.org", "x-orn-@type": "x-orn:Service", "x-orn-@context": { "@vocab": "http://openrisknet.org/schema#", "x-orn": "http://openrisknet.org/schema#", "x-orn-@id": "@id", "x-orn-@type": "@type" }, "servers": [ { "url": "https://lazar.prod.openrisknet.org/" } ], "info": { "description": "REST API webservice for lazar. \n\n*lazar* (lazy structure–activity relationships) is a modular framework for\npredictive toxicology.", "version": "1.4.0", "title": "Lazar REST Service", "contact": { "name": "in silico toxicology gmbh", "email": "info@in-silico.ch", "url": "https://in-silico.ch" }, "license": { "name": "GNU GENERAL PUBLIC LICENSE", "url": "https://github.com/opentox/lazar-rest/blob/master/LICENSE" } }, "externalDocs": { "description": "See also documentation\n", "url": "https://github.com/OpenRiskNet/home/blob/master/openshift/deployments/lazar/README.md" }, "paths": { "/api/api.json": { "get": { "tags": [ "api" ], "description": "Get swagger api in JSON", "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "500": { "$ref": "#/components/responses/500" } } } }, "/compound/descriptor": { "get": { "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" ], "description": "Get a list of all descriptors", "parameters": [ { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } }, "post": { "x-orn-@type": "x-orn:Prediction", "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor", "x-orn:method": "Post", "tags": [ "compound", "descriptor" ], "summary": "Descriptor calculation", "description": "Calculate descriptors for a single compound as SMILES string", "parameters": [ { "$ref": "#/components/parameters/subjectid" } ], "responses": { "202": { "$ref": "#/components/responses/202" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } }, "requestBody": { "description": "identifier and descriptor/s", "required": true, "content": { "application/x-www-form-urlencoded": { "x-orn:schema": "application/x-www-form-urlencoded", "schema": { "$ref": "#/components/schemas/postdescriptor" } } } } } }, "/compound/descriptor/{descriptor}": { "get": { "x-orn-@type": "x-orn:Descriptor", "x-orn:path": "https://lazar.prod.openrisknet.org/compound/descriptor/{descriptor}", "x-orn:method": "Get", "tags": [ "compound", "descriptor" ], "description": "Get informations about a single descriptor", "parameters": [ { "name": "descriptor", "in": "path", "description": "descriptor name or ID", "required": true, "schema": { "type": "string" } }, { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } }, "/compound/{InChI}": { "get": { "x-orn-@type": "x-orn:Compound", "x-orn:path": "https://lazar.prod.openrisknet.org/compound/{InChI}", "x-orn:method": "Get", "tags": [ "compound" ], "description": "Get compound representation", "parameters": [ { "$ref": "#/components/parameters/InChI" }, { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "description": "OK", "content": { "application/json": { "x-orn:returns": "application/json", "schema": { "x-orn:property": "InChI", "type": "string", "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } }, "chemical/x-daylight-smiles": { "x-orn:returns": "chemical/x-daylight-smiles", "schema": { "x-orn:property": "InChI", "type": "string", "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } }, "chemical/x-inchi": { "x-orn:returns": "chemical/x-inchi", "schema": { "x-orn:property": "InChI", "type": "string", "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } }, "chemical/x-mdl-sdfile": { "x-orn:returns": "chemical/x-mdl-sdfile", "schema": { "x-orn:property": "InChI", "type": "string", "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } }, "image/png": { "x-orn:returns": "image/png", "schema": { "x-orn:property": "InChI", "type": "string", "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } }, "image/svg+xml": { "x-orn:returns": "image/svg+xml", "schema": { "x-orn:property": "InChI", "type": "string", "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } }, "text/plain": { "x-orn:returns": "text/plain", "schema": { "x-orn:property": "InChI", "type": "string", "example": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" } } } }, "400": { "$ref": "#/components/responses/400" }, "500": { "$ref": "#/components/responses/500" } } } }, "/dataset": { "get": { "x-orn-@type": "x-orn:Dataset", "x-orn:path": "https://lazar.prod.openrisknet.org/dataset", "x-orn:method": "Get", "tags": [ "dataset" ], "description": "Get a list of all datasets", "parameters": [ { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } }, "/dataset/{id}": { "get": { "x-orn-@type": "x-orn:Dataset", "x-orn:path": "https://lazar.prod.openrisknet.org/dataset/{id}", "x-orn:method": "Get", "tags": [ "dataset" ], "description": "Get dataset representation", "parameters": [ { "$ref": "#/components/parameters/id" }, { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "description": "OK", "content": { "text/csv": { "x-orn:returns": "text/csv" }, "application/csv": { "x-orn:returns": "text/csv" } } }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "403": { "$ref": "#/components/responses/403" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } }, "/dataset/{id}/{attribute}": { "get": { "x-orn-@type": "x-orn:Dataset", "x-orn:path": "https://lazar.prod.openrisknet.org/dataset/{id}/{attribute}", "x-orn:method": "Get", "tags": [ "dataset" ], "description": "Get dataset representation", "parameters": [ { "name": "attribute", "in": "path", "description": "requested attribute", "required": true, "schema": { "type": "string", "enum": [ "compounds", "substances", "features" ] } }, { "$ref": "#/components/parameters/id" }, { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "403": { "$ref": "#/components/responses/403" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } }, "/endpoint": { "get": { "x-orn-@type": "x-orn:Endpoint", "x-orn:path": "https://lazar.prod.openrisknet.org/endpoint", "x-orn:method": "Get", "tags": [ "endpoint" ], "description": "Get a list of all available endpoints", "parameters": [ { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } }, "/endpoint/{endpoint}": { "get": { "x-orn-@type": "x-orn:Endpoint", "x-orn:path": "https://lazar.prod.openrisknet.org/endpoint", "x-orn:method": "Get", "tags": [ "endpoint" ], "description": "Get a list of all available models for an endpoint", "parameters": [ { "$ref": "#/components/parameters/endpoint" }, { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } }, "/feature": { "get": { "x-orn-@type": "x-orn:Feature", "x-orn:path": "https://lazar.prod.openrisknet.org/feature", "x-orn:method": "Get", "tags": [ "feature" ], "description": "Get a list of ids for all features", "parameters": [ { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } }, "/feature/{id}": { "get": { "x-orn-@type": "x-orn:Feature", "x-orn:path": "https://lazar.prod.openrisknet.org/feature/{id}", "x-orn:method": "Get", "tags": [ "feature" ], "description": "Get feature representation", "parameters": [ { "$ref": "#/components/parameters/id" }, { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "403": { "$ref": "#/components/responses/403" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } }, "/model": { "get": { "x-orn-@type": "x-orn:Model", "x-orn:path": "https://lazar.prod.openrisknet.org/model", "x-orn:method": "Get", "tags": [ "model" ], "description": "Get a list of all prediction models", "parameters": [ { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } }, "/model/{id}": { "get": { "x-orn-@type": "x-orn:Model", "x-orn:path": "https://lazar.prod.openrisknet.org/model", "x-orn:method": "Get", "tags": [ "model" ], "description": "Get model representation", "parameters": [ { "$ref": "#/components/parameters/id" }, { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "403": { "$ref": "#/components/responses/403" }, "404": { "$ref": "#/components/responses/404" } } }, "post": { "x-orn-@type": "x-orn:Prediction", "x-orn:path": "https://lazar.prod.openrisknet.org/model/{id}", "x-orn:method": "Post", "tags": [ "model" ], "description": "Predict a compound.", "parameters": [ { "$ref": "#/components/parameters/id" }, { "$ref": "#/components/parameters/subjectid" } ], "responses": { "202": { "$ref": "#/components/responses/202" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "403": { "$ref": "#/components/responses/403" }, "404": { "$ref": "#/components/responses/404" } }, "requestBody": { "description": "SMILES identifier.\n", "required": true, "content": { "application/x-www-form-urlencoded": { "x-orn:schema": "application/x-www-form-urlencoded", "schema": { "$ref": "#/components/schemas/postmodel" } } } } } }, "/report": { "get": { "x-orn-@type": "x-orn:Report", "x-orn:path": "https://lazar.prod.openrisknet.org/report", "x-orn:method": "Get", "tags": [ "report" ], "description": "Get a list of QMRF reports", "parameters": [ { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } }, "/report/{id}": { "get": { "x-orn-@type": "x-orn:Report", "x-orn:path": "https://lazar.prod.openrisknet.org/report/{id}", "x-orn:method": "Get", "tags": [ "report" ], "description": "Get QMRF for prediction model", "parameters": [ { "$ref": "#/components/parameters/id" }, { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "403": { "$ref": "#/components/responses/403" }, "404": { "$ref": "#/components/responses/404" } } } }, "/substance": { "get": { "x-orn-@type": "x-orn:Substance", "x-orn:path": "https://lazar.prod.openrisknet.org/substance", "x-orn:method": "Get", "tags": [ "substance" ], "description": "Get a list of all substances", "parameters": [ { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } }, "/substance/{id}": { "get": { "x-orn-@type": "x-orn:Substance", "x-orn:path": "https://lazar.prod.openrisknet.org/substance/{id}", "x-orn:method": "Get", "tags": [ "substance" ], "description": "Get substance representation by ID", "parameters": [ { "$ref": "#/components/parameters/id" }, { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "403": { "$ref": "#/components/responses/403" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } }, "/validation": { "get": { "x-orn-@type": "x-orn:Validation", "x-orn:path": "https://lazar.prod.openrisknet.org/validation", "x-orn:method": "Get", "tags": [ "validation" ], "description": "Get a list of all validation types", "parameters": [ { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } }, "/validation/{validationtype}": { "get": { "x-orn-@type": "x-orn:Validation", "x-orn:path": "https://lazar.prod.openrisknet.org/validation/{validationtype}", "x-orn:method": "Get", "tags": [ "validation" ], "description": "Get all validations of a validation type", "parameters": [ { "$ref": "#/components/parameters/valtype" }, { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "403": { "$ref": "#/components/responses/403" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } }, "/validation/{validationtype}/{id}": { "get": { "x-orn-@type": "x-orn:Validation", "x-orn:path": "https://lazar.prod.openrisknet.org/validation/{validationtype}/{id}", "x-orn:method": "Get", "tags": [ "validation" ], "description": "Get validation representation", "parameters": [ { "$ref": "#/components/parameters/valtype" }, { "$ref": "#/components/parameters/id" }, { "$ref": "#/components/parameters/subjectid" } ], "responses": { "200": { "$ref": "#/components/responses/200" }, "400": { "$ref": "#/components/responses/400" }, "401": { "$ref": "#/components/responses/401" }, "403": { "$ref": "#/components/responses/403" }, "404": { "$ref": "#/components/responses/404" }, "500": { "$ref": "#/components/responses/500" } } } } }, "tags": [ { "name": "api", "description": "Swagger API representation in JSON" }, { "name": "compound", "description": "Compound" }, { "name": "dataset", "description": "Dataset" }, { "name": "descriptor", "description": "Descriptor" }, { "name": "endpoint", "description": "Endpoint" }, { "name": "feature", "description": "Feature" }, { "name": "model", "description": "Lazar Model Service" }, { "name": "report", "description": "QMRF Reporting" }, { "name": "substance", "description": "Substance" }, { "name": "validation", "description": "Validation" } ], "components": { "schemas": { "postmodel": { "type": "object", "properties": { "identifier": { "x-orn:property": "identifier", "type": "string", "example": "O=C1NC(=O)NC=C1" } } }, "postdescriptor": { "type": "object", "properties": { "identifier": { "x-orn:property": "identifier", "type": "string", "example": "O=C1NC(=O)NC=C1" }, "descriptor": { "x-orn:property": "descriptor", "type": "string", "example": "Openbabel.MW,Openbabel.atoms" } } } }, "parameters": { "id": { "name": "id", "in": "path", "description": "id", "required": true, "schema": { "type": "string" } }, "endpoint": { "name": "endpoint", "in": "path", "description": "type", "required": true, "schema": { "type": "string" } }, "InChI": { "name": "InChI", "in": "path", "description": "InChI String", "required": true, "schema": { "type": "string" } }, "valtype": { "name": "validationtype", "in": "path", "description": "validation type", "required": true, "schema": { "type": "string", "enum": [ "crossvalidation", "leaveoneout", "repeatedcrossvalidation", "regressioncrossvalidation" ] } }, "subjectid": { "in": "header", "name": "subjectid", "description": "authorization token", "required": false, "schema": { "type": "string" } } }, "responses": { "200": { "description": "OK", "content": { "application/json": { "x-orn:returns": "application/json", "schema": { "type": "object" } } } }, "201": { "description": "Created", "content": { "application/json": { "x-orn:returns": "application/json", "schema": { "type": "object" } } } }, "202": { "description": "Accepted", "content": { "application/json": { "x-orn:returns": "application/json", "schema": { "type": "object" } }, "text/plain": { "x-orn:returns": "text/uri-list", "schema": { "type": "object" } } } }, "400": { "description": "Bad Request" }, "401": { "description": "Unauthorized" }, "403": { "description": "Forbidden" }, "404": { "description": "Resource Not Found" }, "500": { "description": "Server Error" } } } }