Package qsardes.descriptor.qsarwb

Class QsarWBTopologicalCharge

java.lang.Object

qsardes.descriptor.DescriptorTopologicalCharge

qsardes.descriptor.qsarwb.QsarWBTopologicalCharge

All Implemented Interfaces:

Descriptor

public final class QsarWBTopologicalCharge
extends DescriptorTopologicalCharge

Topological charge descriptors (QSAR-WB Descriptors).

Calculates topological charge descriptors.

GGI# - Order # topological charge index.
JGI# - Order # mean topological charge index.

# is the order spanning from 1 to 10.

JGT - Global topological charge index.

Constructor Summary

Constructors

Constructor	Description
QsarWBTopologicalCharge()

Method Summary

Modifier and Type	Method	Description
protected void	calc_mean_topol_charge_index(double[] topol_charge_index, int[][] topo_matr)
protected double[]	get_topol_charge_index(double[][] charge_term_matr, int[][] topo_matr)
protected double[]	get_vert_num(int[][] topo_matr)

Methods inherited from class qsardes.descriptor.DescriptorTopologicalCharge

build_name, get_descriptor_names, get_descriptor_type, get_descriptor_values, get_ggi_map, get_jgi_map, get_jgt_map, get_order_list, toString

Methods inherited from class java.lang.Object

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

Constructor Details

QsarWBTopologicalCharge

public QsarWBTopologicalCharge()

Method Details

get_topol_charge_index

protected double[] get_topol_charge_index(double[][] charge_term_matr,
 int[][] topo_matr)

Specified by:

get_topol_charge_index in class DescriptorTopologicalCharge

calc_mean_topol_charge_index

protected void calc_mean_topol_charge_index(double[] topol_charge_index,
 int[][] topo_matr)

Specified by:

calc_mean_topol_charge_index in class DescriptorTopologicalCharge

get_vert_num

protected double[] get_vert_num(int[][] topo_matr)
                         throws NumberFormatException

Specified by:

get_vert_num in class DescriptorTopologicalCharge

Throws:

NumberFormatException