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#Org.openscience.cdk.qsar.descriptors.atomic Classes and Interfaces - 30 results found.
| Name | Description | Type | Package | Framework |
| 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 |
| AtomValenceDescriptor | This class returns the valence of an atom. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| BondsToAtomDescriptor | This class returns the number of bonds on the shortest path between two atoms. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| CovalentRadiusDescriptor | This class return the covalent radius of a given atom. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| DistanceToAtomDescriptor | This class returns the 3D distance between two atoms. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |
| EffectiveAtomPolarizabilityDescriptor | Effective polarizability of an heavy atom This descriptor uses these parameters: | Class | org.openscience.cdk.qsar.descriptors.atomic | 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| VdWRadiusDescriptor | This class return the VdW radius of a given atom. | Class | org.openscience.cdk.qsar.descriptors.atomic | CDK |