Package org.openscience.cdk.qsar.descriptors.atomic
package org.openscience.cdk.qsar.descriptors.atomic
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ClassesClassDescriptionThis class returns the number of not-Hs substituents of an atom, also defined as "atom degree".This class returns the hybridization of an atom.This class returns the hybridization of an atom.This class returns the valence of an atom.This class returns the number of bonds on the shortest path between two atoms.This class returns the covalent radius of a given atom.This class returns the 3D distance between two atoms.Effective polarizability of a heavy atom Parameters for this descriptor: Name Default Description no parametersInductive atomic hardness of an atom in a polyatomic system can be defined as the "resistance" to a change of the atomic charge.Inductive atomic softness of an atom in a polyatomic system can be defined as charge delocalizing ability.This class returns the ionization potential of an atom containing lone pair electrons.Deprecated.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.This class evaluates if a proton is joined to a conjugated system.The calculation of pi partial charges in pi-bonded systems of an heavy atom was made by Saller-Gasteiger.The calculation of sigma partial charges in sigma-bonded systems of an heavy atom was made by Marsilli-Gasteiger.The calculation of total partial charges of an heavy atom is based on MMFF94 model.The calculation of total partial charges of an heavy atom is based on Partial Equalization of Electronegativity method (PEOE-PEPE) from Gasteiger.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 parametersPi electronegativity is given by X = a + bq + c(q*q) Parameters for this descriptor: Name Default Description maxIterations 0 Number of maximum iterationsThis class returns the proton affinity of an atom containing.The calculation of partial charges of an heavy atom and its protons is based on Gasteiger Marsili (PEOE).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].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].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].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].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].Atomic descriptor that reflects that Gasteiger-Marsili sigma electronegativity.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.This class return the VdW radius of a given atom.