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#Org.openscience.cdk.qsar.descriptors.molecular Classes and Interfaces - 50 results found.
| Name | Description | Type | Package | Framework |
| 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 |
| 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 |
| 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 |
| CPSADescriptor | Calculates 29 Charged Partial Surface Area (CPSA) descriptors. | Class | org.openscience.cdk.qsar.descriptors.molecular | CDK |
| EccentricConnectivityIndexDescriptor | A topological descriptor combining distance and adjacency information. | Class | org.openscience.cdk.qsar.descriptors.molecular | 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 |
| IPMolecularLearningDescriptor | This class returns the ionization potential of a molecule. | Class | org.openscience.cdk.qsar.descriptors.molecular | 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 |
| 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 |
| 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 |
| 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 |
| 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 |