Package qsardes.descriptor.qsarwb

Class QsarWBTopologicalDistance

java.lang.Object

qsardes.descriptor.DescriptorTopologicalDistance

qsardes.descriptor.qsarwb.QsarWBTopologicalDistance

All Implemented Interfaces:

Descriptor

public final class QsarWBTopologicalDistance
extends DescriptorTopologicalDistance

Topological distance matrix descriptor (QSAR-WB Descriptors).

Calculates topological distance matrix descriptors.

Returns

SpMax_D - Leading eigenvalue.
SpDiam_D - Spectral diameter.
SpAD_D - Spectral absolute deviation.
SpMAD_D - Spectral mean absolute deviation.
EE_D - Estrada-like index.
VE1_D - Coefficient sum of the last eigenvector.
VE2_D - Average coefficient sum of the last eigenvector.
VE3_D - Logarithmic coefficient sum of the last eigenvector.
VR1_D - Randic-like eigenvector-based index.
VR2_D - Normalized Randic-like eigenvector-based index.
VR3_D - Logarithmic Randic-like eigenvector-based index.

Constructor Summary

Constructors

Constructor	Description
QsarWBTopologicalDistance()

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)

Methods inherited from class qsardes.descriptor.DescriptorTopologicalDistance

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

QsarWBTopologicalDistance

public QsarWBTopologicalDistance()

Method Details

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 DescriptorTopologicalDistance

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 DescriptorTopologicalDistance

get_sp_ve1_sum

protected double get_sp_ve1_sum(double sp_ve1_sum)

Specified by:

get_sp_ve1_sum in class DescriptorTopologicalDistance

get_ve3

protected double get_ve3(double sp_ve1_sum,
 int atom_count)

Specified by:

get_ve3 in class DescriptorTopologicalDistance

get_vr3

protected double get_vr3(double vr1_sum,
 int atom_count)

Specified by:

get_vr3 in class DescriptorTopologicalDistance