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

Class Summary

Class	Description
AtomDegreeDescriptor	This class returns the number of not-Hs substituents of an atom, also defined as "atom degree".
AtomHybridizationDescriptor	This class returns the hybridization of an atom.
AtomHybridizationVSEPRDescriptor	This class returns the hybridization of an atom.
AtomValenceDescriptor	This class returns the valence of an atom.
BondsToAtomDescriptor	This class returns the number of bonds on the shortest path between two atoms.
CovalentRadiusDescriptor	This class returns the covalent radius of a given atom.
DistanceToAtomDescriptor	This class returns the 3D distance between two atoms.
EffectiveAtomPolarizabilityDescriptor	Effective polarizability of a heavy atom Parameters for this descriptor: Name Default Description no parameters InductiveAtomicHardnessDescriptor Inductive atomic hardness of an atom in a polyatomic system can be defined as the "resistance" to a change of the atomic charge. InductiveAtomicSoftnessDescriptor Inductive atomic softness of an atom in a polyatomic system can be defined as charge delocalizing ability. IPAtomicHOSEDescriptor This class returns the ionization potential of an atom containing lone pair electrons. IPAtomicLearningDescriptor Deprecated 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. IsProtonInConjugatedPiSystemDescriptor This class evaluates if a proton is joined to a conjugated system. PartialPiChargeDescriptor The calculation of pi partial charges in pi-bonded systems of an heavy atom was made by Saller-Gasteiger. PartialSigmaChargeDescriptor The calculation of sigma partial charges in sigma-bonded systems of an heavy atom was made by Marsilli-Gasteiger. PartialTChargeMMFF94Descriptor The calculation of total partial charges of an heavy atom is based on MMFF94 model. PartialTChargePEOEDescriptor The calculation of total partial charges of an heavy atom is based on Partial Equalization of Electronegativity method (PEOE-PEPE) from Gasteiger. 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 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 ProtonAffinityHOSEDescriptor This class returns the proton affinity of an atom containing. ProtonTotalPartialChargeDescriptor The calculation of partial charges of an heavy atom and its protons is based on Gasteiger Marsili (PEOE). 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). 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). 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). 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). 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). SigmaElectronegativityDescriptor Atomic descriptor that reflects that Gasteiger-Marsili sigma electronegativity. 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. VdWRadiusDescriptor This class return the VdW radius of a given atom. Skip navigation links Overview Package Class Use Tree Deprecated Index Help Prev Package Next Package Frames No Frames All Classes Copyright © 2022. All rights reserved.