Package qsardes.descriptor.qsarwb

Class QsarWBBaryszMatrix

java.lang.Object

qsardes.descriptor.DescriptorBaryszMatrix

qsardes.descriptor.qsarwb.QsarWBBaryszMatrix

All Implemented Interfaces:

Descriptor

public final class QsarWBBaryszMatrix
extends DescriptorBaryszMatrix

Barysz matrix descriptors (QSAR-WB Descriptors).

Calculates Barysz matrix descriptors.

Returns

SpAbs_Dz# - Graph energy.
SpMax_Dz# - Leading eigenvalue.
SpDiam_Dz# - Spectral diameter.
SpAD_Dz# - Spectral absolute deviation.
SpMAD_Dz# - Spectral mean absolute deviation.
EE_Dz# - Estrada-like index.
SM1_Dz# - Order 1 spectral moment.
VE1_Dz# - Coefficient sum of the last eigenvector.
VE2_Dz# - Average coefficient sum of the last eigenvector.
VE3_Dz# - Logarithmic coefficient sum of the last eigenvector.
VR1_Dz# - Randic-like eigenvector-based index.
VR2_Dz# - Normalized Randic-like eigenvector-based index.
VR3_Dz# - Logarithmic Randic-like eigenvector-based index.

# is the weight defined as Z = atomic number, m = atomic mass, v = van der Waals atomic volume, e = Sanderson atomic electronegativity, p = atomic polarizability, i = atomic first ionization potential, s = atomic instrinsic state (hydrogens included), pe = Pauling electronegativity, are = Allred-Rocow electronegativity.

Constructor Summary

Constructors

Constructor	Description
QsarWBBaryszMatrix()

Method Summary

Modifier and Type	Method	Description
protected double	calculate_sp_ve1_sum(UtilsCalc utils_calc, double[][] eig_vec_array)
protected double	calculate_sp_vr1_sum(org.openscience.cdk.interfaces.IAtomContainer iac, UtilsCalc utils_calc, double[][] eig_vec_array)
protected double	get_sp_ve1_sum(double sp_ve1_sum)
protected double	get_ve3(double sp_ve1_sum, int atom_count)
protected double	get_vr3(double vr1_sum, int atom_count)
protected List<String>	get_weights_list()

Methods inherited from class qsardes.descriptor.DescriptorBaryszMatrix

get_descriptor_names, get_descriptor_type, get_descriptor_values, toString

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Constructor Details

QsarWBBaryszMatrix

public QsarWBBaryszMatrix()

Method Details

get_weights_list

protected List<String> get_weights_list()

Specified by:

get_weights_list in class DescriptorBaryszMatrix

calculate_sp_ve1_sum

protected double calculate_sp_ve1_sum(UtilsCalc utils_calc,
 double[][] eig_vec_array)

Specified by:

calculate_sp_ve1_sum in class DescriptorBaryszMatrix

calculate_sp_vr1_sum

protected double calculate_sp_vr1_sum(org.openscience.cdk.interfaces.IAtomContainer iac,
 UtilsCalc utils_calc,
 double[][] eig_vec_array)

Specified by:

calculate_sp_vr1_sum in class DescriptorBaryszMatrix

get_sp_ve1_sum

protected double get_sp_ve1_sum(double sp_ve1_sum)

Specified by:

get_sp_ve1_sum in class DescriptorBaryszMatrix

get_ve3

protected double get_ve3(double sp_ve1_sum,
 int atom_count)

Specified by:

get_ve3 in class DescriptorBaryszMatrix

get_vr3

protected double get_vr3(double vr1_sum,
 int atom_count)

Specified by:

get_vr3 in class DescriptorBaryszMatrix