Uses of Class
org.openscience.cdk.qsar.AbstractAtomicDescriptor

Packages that use AbstractAtomicDescriptor

Package	Description
org.openscience.cdk.qsar.descriptors.atomic

Uses of AbstractAtomicDescriptor in org.openscience.cdk.qsar.descriptors.atomic

Subclasses of AbstractAtomicDescriptor in org.openscience.cdk.qsar.descriptors.atomic

Modifier and Type	Class and Description
class	AtomDegreeDescriptor This class returns the number of not-Hs substituents of an atom, also defined as "atom degree".
class	AtomHybridizationDescriptor This class returns the hybridization of an atom.
class	AtomHybridizationVSEPRDescriptor This class returns the hybridization of an atom.
class	AtomValenceDescriptor This class returns the valence of an atom.
class	BondsToAtomDescriptor This class returns the number of bonds on the shortest path between two atoms.
class	CovalentRadiusDescriptor This class returns the covalent radius of a given atom.
class	DistanceToAtomDescriptor This class returns the 3D distance between two atoms.
class	EffectiveAtomPolarizabilityDescriptor Effective polarizability of a heavy atom Parameters for this descriptor: Name Default Description no parameters class 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 InductiveAtomicSoftnessDescriptor Inductive atomic softness of an atom in a polyatomic system can be defined as charge delocalizing ability. class IPAtomicHOSEDescriptor This class returns the ionization potential of an atom containing lone pair electrons. class IPAtomicLearningDescriptor Deprecated. class 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, and it return 0 for other positions. class IsProtonInConjugatedPiSystemDescriptor This class evaluates if a proton is joined to a conjugated system. class PartialPiChargeDescriptor The calculation of pi partial charges in pi-bonded systems of an heavy atom was made by Saller-Gasteiger. class PartialSigmaChargeDescriptor The calculation of sigma partial charges in sigma-bonded systems of an heavy atom was made by Marsilli-Gasteiger. class PartialTChargeMMFF94Descriptor The calculation of total partial charges of an heavy atom is based on MMFF94 model. class PartialTChargePEOEDescriptor The calculation of total partial charges of an heavy atom is based on Partial Equalization of Electronegativity method (PEOE-PEPE) from Gasteiger. class PeriodicTablePositionDescriptor This class returns the period in the periodic table of an atom belonging to an atom container Parameters for this descriptor: Name Default Description no parameters class PiElectronegativityDescriptor Pi electronegativity is given by X = a + bq + c(q*q) Parameters for this descriptor: Name Default Description maxIterations 0 Number of maximum iterations class ProtonAffinityHOSEDescriptor This class returns the proton affinity of an atom containing. class ProtonTotalPartialChargeDescriptor The calculation of partial charges of an heavy atom and its protons is based on Gasteiger Marsili (PEOE). class RDFProtonDescriptor_G3R This class calculates G3R proton descriptors used in neural networks for H1 NMR shift (Aires-de-Sousa, J. et. al.. J. Chem. Inf. Mod.. 2002. 74). class RDFProtonDescriptor_GDR This class calculates GDR proton descriptors used in neural networks for H1 NMR shift (Aires-de-Sousa, J. et. al.. J. Chem. Inf. Mod.. 2002. 74). class RDFProtonDescriptor_GHR This class calculates GHR proton descriptors used in neural networks for H1 NMR shift (Aires-de-Sousa, J. et. al.. J. Chem. Inf. Mod.. 2002. 74). class RDFProtonDescriptor_GHR_topol This class calculates GHR topological proton descriptors used in neural networks for H1 NMR shift (Aires-de-Sousa, J. et. al.. J. Chem. Inf. Mod.. 2002. 74). class RDFProtonDescriptor_GSR This class calculates GDR proton descriptors used in neural networks for H1 NMR shift (Aires-de-Sousa, J. et. al.. J. Chem. Inf. Mod.. 2002. 74). class SigmaElectronegativityDescriptor Atomic descriptor that reflects that Gasteiger-Marsili sigma electronegativity. class StabilizationPlusChargeDescriptor The stabilization of the positive charge (e.g.) obtained in the polar breaking of a bond is calculated from the sigma- and lone pair-electronegativity values of the atoms that are in conjugation to the atoms obtaining the charges. class VdWRadiusDescriptor This class return the VdW radius of a given atom. Skip navigation links Overview Package Class Use Tree Deprecated Index Help Prev Next Frames No Frames All Classes Copyright © 2021. All rights reserved.