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#Org.openscience.cdk.qsar Classes and Interfaces - 111 results found.
| Name | Description | Type | Package | Framework |
| AbstractAtomicDescriptor | Abstract atomic descriptor class with helper functions for descriptors that require the whole molecule to calculate the descriptor values, | Class | org.openscience.cdk.qsar | CDK |
| AbstractBondDescriptor | Abstract bond descriptor class with helper functions for descriptors that require the whole molecule to calculate the descriptor values, | Class | org.openscience.cdk.qsar | CDK |
| AcidicGroupCountDescriptor | Returns the number of acidic groups. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| ALOGPDescriptor | This class calculates ALOGP (Ghose-Crippen LogKow) and the Ghose-Crippen molar refractivity . | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| AminoAcidCountDescriptor | Class that returns the number of each amino acid in an atom container. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| APolDescriptor | Sum of the atomic polarizabilities (including implicit hydrogens). | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| AromaticAtomsCountDescriptor | Class that returns the number of aromatic atoms in an atom container. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| AromaticBondsCountDescriptor | This Class contains a method that returns the number of aromatic atoms in an AtomContainer. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| AtomCountDescriptor | IDescriptor based on the number of atoms of a certain element type. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| AtomDegreeDescriptor | This class returns the number of not-Hs substituents of an atom, also defined as "atom degree". | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| AtomHybridizationDescriptor | This class returns the hybridization of an atom. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| AtomHybridizationVSEPRDescriptor | This class returns the hybridization of an atom. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| AtomicNumberDifferenceDescriptor | Describes the imbalance in atomic number of the IBond. | Class | org.openscience.cdk.qsar.descriptors.bond | CDK |
| AtomValenceDescriptor | This class returns the valence of an atom. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| AtomValenceTool | This class returns the valence of an atom. | Class | org.openscience.cdk.qsar | CDK |
| AutocorrelationDescriptorCharge | This class calculates ATS autocorrelation descriptor, where the weight equalAuthor:FedericoBelongs to the set:qsar-descriptorsCreated on:2007-02-27 | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| AutocorrelationDescriptorMass | This class calculates ATS autocorrelation descriptor, where the weight equal to the scaled atomic mass . | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| AutocorrelationDescriptorPolarizability | This class calculates ATS autocorrelation descriptor, where the weight equalAuthor:FedericoBelongs to the set:qsar-descriptorsCreated on:2007-03-01 | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| BasicGroupCountDescriptor | Returns the number of basic groups. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| BCUTDescriptor | Eigenvalue based descriptor noted for its utility in chemical diversity. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| BondCountDescriptor | IDescriptor based on the number of bonds of a certain bond order. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| BondPartialPiChargeDescriptor | The calculation of bond-pi Partial charge is calculated determining the difference the Partial Pi Charge on atoms | Class | org.openscience.cdk.qsar.descriptors.bond | CDK |
| BondPartialSigmaChargeDescriptor | The calculation of bond-sigma Partial charge is calculated determining the difference the Partial Sigma Charge on atoms | Class | org.openscience.cdk.qsar.descriptors.bond | CDK |
| BondPartialTChargeDescriptor | The calculation of bond total Partial charge is calculated determining the difference the Partial Total Charge on atoms | Class | org.openscience.cdk.qsar.descriptors.bond | CDK |
| BondSigmaElectronegativityDescriptor | The calculation of bond-Polarizability is calculated determining the difference the Sigma electronegativity on atoms A and B of a bond. | Class | org.openscience.cdk.qsar.descriptors.bond | CDK |
| BondsToAtomDescriptor | This class returns the number of bonds on the shortest path between two atoms. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| BooleanResult | Object that provides access to the calculated descriptor value. | Class | org.openscience.cdk.qsar.result | CDK |
| BooleanResultType | IDescriptorResult type for booleans. | Class | org.openscience.cdk.qsar.result | CDK |
| BPolDescriptor | Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens) with polarizabilities taken from | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| CarbonTypesDescriptor | Topological descriptor characterizing the carbon connectivity. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| ChiChainDescriptor | Evaluates chi chain descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| ChiClusterDescriptor | Evaluates chi cluster descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| ChiPathClusterDescriptor | Evaluates chi path cluster descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| ChiPathDescriptor | Evaluates chi path descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| CovalentRadiusDescriptor | This class return the covalent radius of a given atom. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| CPSADescriptor | Calculates 29 Charged Partial Surface Area (CPSA) descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| DescriptorEngine | A class that provides access to automatic descriptor calculation and more. | Class | org.openscience.cdk.qsar | CDK |
| DescriptorException | Exception that is thrown by descriptor routines when a problem has occured. | Class | org.openscience.cdk.qsar | CDK |
| DescriptorSpecification | Class that is used to distribute descriptor specifications. | Class | org.openscience.cdk.qsar | CDK |
| DescriptorValue | Class that is used to store descriptor values as IChemObject properties. | Class | org.openscience.cdk.qsar | CDK |
| DistanceToAtomDescriptor | This class returns the 3D distance between two atoms. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| DoubleArrayResult | Class | org.openscience.cdk.qsar.result | CDK | |
| DoubleArrayResultType | IDescriptorResult type for booleans. | Class | org.openscience.cdk.qsar.result | CDK |
| DoubleResult | Class | org.openscience.cdk.qsar.result | CDK | |
| DoubleResultType | IDescriptorResult type for booleans. | Class | org.openscience.cdk.qsar.result | CDK |
| EccentricConnectivityIndexDescriptor | A topological descriptor combining distance and adjacency information. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| EffectiveAtomPolarizabilityDescriptor | Effective polarizability of an heavy atom This descriptor uses these parameters: | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| FMFDescriptor | An implementation of the FMF descriptor characterizing complexity of a molecule. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| FragmentComplexityDescriptor | Class that returns the complexity of a system. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| GravitationalIndexDescriptor | IDescriptor characterizing the mass distribution of the molecule. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| HBondAcceptorCountDescriptor | This descriptor calculates the number of hydrogen bond acceptors using a slightly simplified version of the The following groups are counted as hydrogen bond acceptors: | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| HBondDonorCountDescriptor | This descriptor calculates the number of hydrogen bond donors using a slightly simplified version of the The following groups are counted as hydrogen bond donors: | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| HybridizationRatioDescriptor | IMolecularDescriptor that reports the fraction of sp3 carbons to sp2 carbons. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| IAtomicDescriptor | Classes that implement this interface are QSAR descriptor calculators. | Interface | org.openscience.cdk.qsar | CDK |
| IAtomPairDescriptor | Classes that implement this interface are QSAR descriptor calculators. | Interface | org.openscience.cdk.qsar | CDK |
| IBondDescriptor | Classes that implement this interface are QSAR descriptor calculators. | Interface | org.openscience.cdk.qsar | CDK |
| IDescriptor | Classes that implement this interface are QSAR descriptor calculators. | Interface | org.openscience.cdk.qsar | CDK |
| IDescriptorResult | Object that provides access to the calculated descriptor value. | Interface | org.openscience.cdk.qsar.result | CDK |
| IMolecularDescriptor | Classes that implement this interface are QSAR descriptor calculators for IMolecule objects. | Interface | org.openscience.cdk.qsar | CDK |
| InductiveAtomicHardnessDescriptor | Inductive atomic hardness of an atom in a polyatomic system can be defined as the "resistance" to a change of the atomic charge. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| InductiveAtomicSoftnessDescriptor | Inductive atomic softness of an atom in a polyatomic system can be defined as charge delocalizing ability. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| IntegerArrayResult | Class | org.openscience.cdk.qsar.result | CDK | |
| IntegerArrayResultType | IDescriptorResult type for booleans. | Class | org.openscience.cdk.qsar.result | CDK |
| IntegerResult | Object that provides access to the calculated descriptor value. | Class | org.openscience.cdk.qsar.result | CDK |
| IntegerResultType | IDescriptorResult type for booleans. | Class | org.openscience.cdk.qsar.result | CDK |
| IPAtomicHOSEDescriptor | This class returns the ionization potential of an atom containg lone pair electrons. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| IPAtomicLearningDescriptor | This class returns the ionization potential of an atom containing lone pair electrons. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| IPBondLearningDescriptor | This class returns the ionization potential of a Bond. | Class | org.openscience.cdk.qsar.descriptors.bond | CDK |
| IPMolecularLearningDescriptor | This class returns the ionization potential of a molecule. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| IsProtonInAromaticSystemDescriptor | This descriptor returns 1 if the protons is directly bonded to an aromatic system, it returns 2 if the distance between aromatic system and proton is 2 bonds, | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| IsProtonInConjugatedPiSystemDescriptor | This class evaluates if a proton is joined to a conjugated system. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| KappaShapeIndicesDescriptor | Kier and Hall kappa molecular shape indices compare the molecular graph with minimal and maximal molecular graphs; a description is given at: http://www. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| KierHallSmartsDescriptor | A fragment count descriptor that uses e-state fragments. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| LargestChainDescriptor | Class that returns the number of atoms in the largest chain. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| LargestPiSystemDescriptor | Class that returns the number of atoms in the largest pi system. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| LengthOverBreadthDescriptor | Evaluates length over breadth descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| LongestAliphaticChainDescriptor | Class that returns the number of atoms in the longest aliphatic chain. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| MannholdLogPDescriptor | Prediction of logP based on the number of carbon and hetero atoms. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| MDEDescriptor | Calculates the Molecular Distance Edge descriptor described in . | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| MomentOfInertiaDescriptor | A descriptor that calculates the moment of inertia and radius of gyration. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| PartialPiChargeDescriptor | The calculation of pi partial charges in pi-bonded systems of an heavy atom was made by Saller-Gasteiger. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| PartialSigmaChargeDescriptor | The calculation of sigma partial charges in sigma-bonded systems of an heavy atom was made by Marsilli-Gasteiger. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| PartialTChargeMMFF94Descriptor | The calculation of total partial charges of an heavy atom is based on MMFF94 model. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| PartialTChargePEOEDescriptor | The calculation of total partial charges of an heavy atom is based on Partial Equalization of Electronegativity method (PEOE-PEPE) from Gasteiger. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| PeriodicTablePositionDescriptor | This class returns the period in the periodic table of an atom belonging to an atom container This descriptor uses these parameters: | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| PetitjeanNumberDescriptor | According to the Petitjean definition, the eccentricity of a vertex corresponds to the distance from that vertex to the most remote vertex in the graph. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| PetitjeanShapeIndexDescriptor | Evaluates the Petitjean shape indices, These original Petitjean number was described by Petitjean () | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| PiContactDetectionDescriptor | This class checks if two atoms have pi-contact (this is true when there is one and the same conjugated pi-system which contains both atoms, or directly | Class | org.openscience.cdk.qsar.descriptors.atompair | CDK |
| PiElectronegativityDescriptor | Pi electronegativity is given by X = a + bq + c(q*q) This descriptor uses these parameters: | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| ProtonAffinityHOSEDescriptor | This class returns the proton affinity of an atom containing. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| ProtonTotalPartialChargeDescriptor | The calculation of partial charges of an heavy atom and its protons is based on Gasteiger Marsili (PEOE). | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| RDFProtonDescriptor_G3R | This class calculates G3R proton descriptors used in neural networks for H1 NMR shift . | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| RDFProtonDescriptor_GDR | This class calculates GDR proton descriptors used in neural networks for H1 NMR shift . | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| RDFProtonDescriptor_GHR | This class calculates GHR proton descriptors used in neural networks for H1 NMR shift . | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| RDFProtonDescriptor_GHR_topol | This class calculates GHR topological proton descriptors used in neural networks for H1 NMR shift . | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| RDFProtonDescriptor_GSR | This class calculates GDR proton descriptors used in neural networks for H1 NMR shift . | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| RotatableBondsCountDescriptor | The number of rotatable bonds is given by the SMARTS specified by Daylight on This descriptor uses these parameters: | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| RuleOfFiveDescriptor | This Class contains a method that returns the number failures of the Lipinski's Rule Of 5. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| SigmaElectronegativityDescriptor | Atomic descriptor that reflects that Gasteiger-Marsili sigma electronegativity. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| StabilizationPlusChargeDescriptor | The stabilization of the positive charge (e. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| TaeAminoAcidDescriptor | An implementation of the TAE descriptors for amino acids. | Class | org.openscience.cdk.qsar.descriptors.protein | CDK |
| TPSADescriptor | Calculation of topological polar surface area based on fragment contributions (TPSA) . | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| VABCDescriptor | Volume descriptor using the method implemented in the VABCVolume class. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| VAdjMaDescriptor | Vertex adjacency information (magnitude): 1 + log2 m where m is the number of heavy-heavy bonds. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| VdWRadiusDescriptor | This class return the VdW radius of a given atom. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| WeightDescriptor | IDescriptor based on the weight of atoms of a certain element type. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| WeightedPathDescriptor | Evaluates the weighted path descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| WHIMDescriptor | Holistic descriptors described by Todeschini et al . | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| WienerNumbersDescriptor | This descriptor calculates the Wiener numbers. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| XLogPDescriptor | Prediction of logP based on the atom-type method called XLogP. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| ZagrebIndexDescriptor | Zagreb index: the sum of the squares of atom degree over all heavy atoms i. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |