Package qsardes.descriptor.qsarme

Class QsarMEDetourMatrix

java.lang.Object

qsardes.descriptor.DescriptorDetourMatrix

qsardes.descriptor.qsarme.QsarMEDetourMatrix

All Implemented Interfaces:

Descriptor

public final class QsarMEDetourMatrix
extends DescriptorDetourMatrix

Detour matrix descriptors (QSAR-ME Profiler 2025).

Calculates detour matrix descriptors.

Returns

SpMax_Dz - Leading eigenvalue.
SpDiam_Dz - Spectral diameter.
SpAD_Dz - Spectral absolute deviation.
SpMAD_Dz - Spectral mean absolute deviation.
EE_Dz - Estrada-like index.
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.

Constructor Summary

Constructors

Constructor	Description
QsarMEDetourMatrix()

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.DescriptorDetourMatrix

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

QsarMEDetourMatrix

public QsarMEDetourMatrix()

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 DescriptorDetourMatrix

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 DescriptorDetourMatrix

get_sp_ve1_sum

protected double get_sp_ve1_sum(double sp_ve1_sum)

Specified by:

get_sp_ve1_sum in class DescriptorDetourMatrix

get_ve3

protected double get_ve3(double sp_ve1_sum,
 int atom_count)

Specified by:

get_ve3 in class DescriptorDetourMatrix

get_vr3

protected double get_vr3(double vr1_sum,
 int atom_count)

Specified by:

get_vr3 in class DescriptorDetourMatrix