Uses of Class
org.openscience.cdk.qsar.DescriptorValue
Packages that use DescriptorValue
Package
Description
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Uses of DescriptorValue in org.openscience.cdk.qsar
Methods in org.openscience.cdk.qsar that return DescriptorValueModifier and TypeMethodDescriptionIAtomicDescriptor.calculate(IAtom atom, IAtomContainer container) Calculates the descriptor value for the given IAtom.IAtomPairDescriptor.calculate(IAtom atom, IAtom atom2, IAtomContainer container) Calculates the descriptor value for the given IAtom.IBondDescriptor.calculate(IBond bond, IAtomContainer atomContainer) Calculates the descriptor value for the given IBond.IMolecularDescriptor.calculate(IAtomContainer container) Calculates the descriptor value for the given IAtomContainer. -
Uses of DescriptorValue in org.openscience.cdk.qsar.descriptors.atomic
Methods in org.openscience.cdk.qsar.descriptors.atomic that return DescriptorValueModifier and TypeMethodDescriptionAtomDegreeDescriptor.calculate(IAtom atom, IAtomContainer container) This method calculates the number of not-H substituents of an atom.AtomHybridizationDescriptor.calculate(IAtom atom, IAtomContainer container) This method calculates the hybridization of an atom.AtomHybridizationVSEPRDescriptor.calculate(IAtom atom, IAtomContainer container) This method calculates the hybridization of an atom.AtomValenceDescriptor.calculate(IAtom atom, IAtomContainer container) This method calculates the valence of an atom.BondsToAtomDescriptor.calculate(IAtom atom, IAtomContainer container) This method calculate the number of bonds on the shortest path between two atoms.CovalentRadiusDescriptor.calculate(IAtom atom, IAtomContainer container) This method calculates the Covalent radius of an atom.DistanceToAtomDescriptor.calculate(IAtom atom, IAtomContainer container) This method calculate the 3D distance between two atoms.EffectiveAtomPolarizabilityDescriptor.calculate(IAtom atom, IAtomContainer ac) The method calculates the Effective Atom Polarizability of a given atom It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.InductiveAtomicHardnessDescriptor.calculate(IAtom atom, IAtomContainer ac) It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder, and 3D coordinates.InductiveAtomicSoftnessDescriptor.calculate(IAtom atom, IAtomContainer ac) It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder, and 3D coordinates.IPAtomicHOSEDescriptor.calculate(IAtom atom, IAtomContainer container) This method calculates the ionization potential of an atom.IPAtomicLearningDescriptor.calculate(IAtom atom, IAtomContainer container) Deprecated.This method calculates the ionization potential of an atom.IsProtonInAromaticSystemDescriptor.calculate(IAtom atom, IAtomContainer atomContainer) The method is a proton descriptor that evaluate if a proton is bonded to an aromatic system or if there is distance of 2 bonds.IsProtonInConjugatedPiSystemDescriptor.calculate(IAtom atom, IAtomContainer atomContainer) The method is a proton descriptor that evaluates if a proton is joined to a conjugated system.PartialPiChargeDescriptor.calculate(IAtom atom, IAtomContainer ac) The method returns apha partial charges assigned to an heavy atom through Gasteiger Marsili It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.PartialSigmaChargeDescriptor.calculate(IAtom atom, IAtomContainer ac) The method returns apha partial charges assigned to an heavy atom through Gasteiger Marsili It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.PartialTChargeMMFF94Descriptor.calculate(IAtom atom, IAtomContainer org) The method returns partial charges assigned to an heavy atom through MMFF94 method.PartialTChargePEOEDescriptor.calculate(IAtom atom, IAtomContainer ac) The method returns partial total charges assigned to an heavy atom through PEOE method.PeriodicTablePositionDescriptor.calculate(IAtom atom, IAtomContainer container) This method calculates the period of an atom.PiElectronegativityDescriptor.calculate(IAtom atom, IAtomContainer atomContainer) The method calculates the pi electronegativity of a given atom It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.ProtonAffinityHOSEDescriptor.calculate(IAtom atom, IAtomContainer container) This method calculates the protonation affinity of an atom.ProtonTotalPartialChargeDescriptor.calculate(IAtom atom, IAtomContainer ac) The method returns partial charges assigned to an heavy atom and its protons through Gasteiger Marsili It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.RDFProtonDescriptor_G3R.calculate(IAtom atom, IAtomContainer varAtomContainerSet) RDFProtonDescriptor_G3R.calculate(IAtom atom, IAtomContainer atomContainer, IRingSet precalculatedringset) RDFProtonDescriptor_GDR.calculate(IAtom atom, IAtomContainer varAtomContainerSet) RDFProtonDescriptor_GDR.calculate(IAtom atom, IAtomContainer atomContainer, IRingSet precalculatedringset) RDFProtonDescriptor_GHR_topol.calculate(IAtom atom, IAtomContainer varAtomContainerSet) RDFProtonDescriptor_GHR_topol.calculate(IAtom atom, IAtomContainer atomContainer, IRingSet precalculatedringset) RDFProtonDescriptor_GHR.calculate(IAtom atom, IAtomContainer varAtomContainerSet) RDFProtonDescriptor_GHR.calculate(IAtom atom, IAtomContainer atomContainer, IRingSet precalculatedringset) RDFProtonDescriptor_GSR.calculate(IAtom atom, IAtomContainer varAtomContainerSet) RDFProtonDescriptor_GSR.calculate(IAtom atom, IAtomContainer atomContainer, IRingSet precalculatedringset) SigmaElectronegativityDescriptor.calculate(IAtom atom, IAtomContainer ac) The method calculates the sigma electronegativity of a given atom It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.StabilizationPlusChargeDescriptor.calculate(IAtom atom, IAtomContainer container) The method calculates the stabilization of charge of a given atom It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.VdWRadiusDescriptor.calculate(IAtom atom, IAtomContainer container) This method calculate the Van der Waals radius of an atom. -
Uses of DescriptorValue in org.openscience.cdk.qsar.descriptors.atompair
Methods in org.openscience.cdk.qsar.descriptors.atompair that return DescriptorValueModifier and TypeMethodDescriptionPiContactDetectionDescriptor.calculate(IAtom first, IAtom second, IAtomContainer atomContainer) The method returns if two atoms have pi-contact. -
Uses of DescriptorValue in org.openscience.cdk.qsar.descriptors.bond
Methods in org.openscience.cdk.qsar.descriptors.bond that return DescriptorValueModifier and TypeMethodDescriptionAtomicNumberDifferenceDescriptor.calculate(IBond bond, IAtomContainer ac) BondPartialPiChargeDescriptor.calculate(IBond bond, IAtomContainer ac) The method calculates the bond-pi Partial charge of a given bond It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.BondPartialSigmaChargeDescriptor.calculate(IBond bond, IAtomContainer ac) The method calculates the bond-sigma Partial charge of a given bond It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.BondPartialTChargeDescriptor.calculate(IBond bond, IAtomContainer ac) The method calculates the bond total Partial charge of a given bond It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.BondSigmaElectronegativityDescriptor.calculate(IBond aBond, IAtomContainer atomContainer) The method calculates the sigma electronegativity of a given bond It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.IPBondLearningDescriptor.calculate(IBond bond, IAtomContainer atomContainer) Deprecated.This method calculates the ionization potential of a bond. -
Uses of DescriptorValue in org.openscience.cdk.qsar.descriptors.molecular
Methods in org.openscience.cdk.qsar.descriptors.molecular that return DescriptorValueModifier and TypeMethodDescriptionAcidicGroupCountDescriptor.calculate(IAtomContainer atomContainer) Calculates the descriptor value for the given IAtomContainer.ALOGPDescriptor.calculate(IAtomContainer container) The AlogP descriptor.AminoAcidCountDescriptor.calculate(IAtomContainer ac) Determine the number of amino acids groups the suppliedIAtomContainer.APolDescriptor.calculate(IAtomContainer container) Calculate the sum of atomic polarizabilities in anIAtomContainer.AromaticAtomsCountDescriptor.calculate(IAtomContainer atomContainer) Calculate the count of aromatic atoms in the suppliedIAtomContainer.AromaticBondsCountDescriptor.calculate(IAtomContainer atomContainer) Calculate the count of aromatic atoms in the suppliedIAtomContainer.AtomCountDescriptor.calculate(IAtomContainer container) This method calculate the number of atoms of a given type in anIAtomContainer.AutocorrelationDescriptorCharge.calculate(IAtomContainer atomContainer) AutocorrelationDescriptorMass.calculate(IAtomContainer atomContainer) This method calculate the ATS Autocorrelation descriptor.AutocorrelationDescriptorPolarizability.calculate(IAtomContainer container) This method calculate the ATS Autocorrelation descriptor.BasicGroupCountDescriptor.calculate(IAtomContainer atomContainer) Calculates the descriptor value for the given IAtomContainer.BCUTDescriptor.calculate(IAtomContainer container) Calculates the three classes of BCUT descriptors.BondCountDescriptor.calculate(IAtomContainer container) This method calculate the number of bonds of a given type in an atomContainerBPolDescriptor.calculate(IAtomContainer container) This method calculate the sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the moleculeCarbonTypesDescriptor.calculate(IAtomContainer container) Calculates the 9 carbon types descriptorsChiChainDescriptor.calculate(IAtomContainer container) ChiClusterDescriptor.calculate(IAtomContainer container) ChiPathClusterDescriptor.calculate(IAtomContainer container) ChiPathDescriptor.calculate(IAtomContainer container) CPSADescriptor.calculate(IAtomContainer atomContainer) Evaluates the 29 CPSA descriptors using Gasteiger-Marsilli charges.EccentricConnectivityIndexDescriptor.calculate(IAtomContainer container) Calculates the eccentric connectivityFMFDescriptor.calculate(IAtomContainer container) Calculates the FMF descriptor value for the givenIAtomContainer.FractionalCSP3Descriptor.calculate(IAtomContainer mol) Calculates the Fsp3 descriptor value for the givenIAtomContainer.FractionalPSADescriptor.calculate(IAtomContainer mol) Calculates the topological polar surface area and expresses it as a ratio to molecule size.FragmentComplexityDescriptor.calculate(IAtomContainer container) Calculate the complexity in the suppliedIAtomContainer.GravitationalIndexDescriptor.calculate(IAtomContainer container) Calculates the 9 gravitational indices.HBondAcceptorCountDescriptor.calculate(IAtomContainer atomContainer) Calculates the number of H bond acceptors.HBondDonorCountDescriptor.calculate(IAtomContainer atomContainer) Calculates the number of H bond donors.HybridizationRatioDescriptor.calculate(IAtomContainer container) Calculate sp3/sp2 hybridization ratio in the suppliedIAtomContainer.IPMolecularLearningDescriptor.calculate(IAtomContainer atomContainer) Deprecated.It calculates the first ionization energy of a molecule.JPlogPDescriptor.calculate(IAtomContainer container) KappaShapeIndicesDescriptor.calculate(IAtomContainer container) calculates the kier shape indices for an atom containerKierHallSmartsDescriptor.calculate(IAtomContainer container) This method calculates occurrences of the Kier & Hall E-state fragments.LargestChainDescriptor.calculate(IAtomContainer atomContainer) Calculate the count of atoms of the largest chain in the suppliedIAtomContainer.LargestPiSystemDescriptor.calculate(IAtomContainer container) Calculate the count of atoms of the largest pi system in the suppliedIAtomContainer.LengthOverBreadthDescriptor.calculate(IAtomContainer atomContainer) Evaluate the descriptor for the molecule.LongestAliphaticChainDescriptor.calculate(IAtomContainer mol) Calculate the count of atoms of the longest aliphatic chain in the suppliedIAtomContainer.MannholdLogPDescriptor.calculate(IAtomContainer atomContainer) Calculates the Mannhold LogP for an atom container.MDEDescriptor.calculate(IAtomContainer container) Calculate the weight of specified element type in the suppliedIAtomContainer.MomentOfInertiaDescriptor.calculate(IAtomContainer container) Calculates the 3 MI's, 3 ration and the R_gyr value.PetitjeanNumberDescriptor.calculate(IAtomContainer atomContainer) Evaluate the descriptor for the molecule.PetitjeanShapeIndexDescriptor.calculate(IAtomContainer container) Calculates the two Petitjean shape indices.RotatableBondsCountDescriptor.calculate(IAtomContainer ac) The method calculates the number of rotatable bonds of an atom container.RuleOfFiveDescriptor.calculate(IAtomContainer mol) the method take a boolean checkAromaticity: if the boolean is true, it means that aromaticity has to be checked.SmallRingDescriptor.calculate(IAtomContainer mol) Performs the calculation: the graph will be analyzed and ring information will be determined and wrapped up into descriptors.SpiroAtomCountDescriptor.calculate(IAtomContainer atomContainer) Calculates the descriptor value for the given IAtomContainer.TPSADescriptor.calculate(IAtomContainer atomContainer) Calculates the TPSA for an atom container.VABCDescriptor.calculate(IAtomContainer atomContainer) Calculates the descriptor value using theVABCVolumeclass.VAdjMaDescriptor.calculate(IAtomContainer atomContainer) calculates the VAdjMa descriptor for an atom containerWeightDescriptor.calculate(IAtomContainer container) Calculate the natural weight of specified elements type in the suppliedIAtomContainer.WeightedPathDescriptor.calculate(IAtomContainer container) Calculates the weighted path descriptors.WHIMDescriptor.calculate(IAtomContainer container) Calculates 11 directional and 6 non-directional WHIM descriptors for.WienerNumbersDescriptor.calculate(IAtomContainer atomContainer) Calculate the Wiener numbers.XLogPDescriptor.calculate(IAtomContainer atomContainer) Calculates the xlogP for an atom container.ZagrebIndexDescriptor.calculate(IAtomContainer atomContainer) Evaluate the Zagreb Index for a molecule.IPMolecularLearningDescriptor.calculatePlus(IAtomContainer container) Deprecated.It calculates the 1,2,.. -
Uses of DescriptorValue in org.openscience.cdk.qsar.descriptors.protein
Methods in org.openscience.cdk.qsar.descriptors.protein that return DescriptorValueModifier and TypeMethodDescriptionTaeAminoAcidDescriptor.calculate(IAtomContainer container) Calculates the 147 TAE descriptors for amino acids. -
Uses of DescriptorValue in org.openscience.cdk.qsar.descriptors.substance
Methods in org.openscience.cdk.qsar.descriptors.substance that return DescriptorValueModifier and TypeMethodDescriptionISubstanceDescriptor.calculate(ISubstance substance) Calculates the descriptor value for the givenISubstance.OxygenAtomCountDescriptor.calculate(ISubstance substance) Calculates the descriptor value for the givenISubstance.