Package qsardes.descriptor.qsarwb

Class QsarWBAutocorrelation

java.lang.Object

qsardes.descriptor.DescriptorAutocorrelation

qsardes.descriptor.qsarwb.QsarWBAutocorrelation

All Implemented Interfaces:

Descriptor

public final class QsarWBAutocorrelation
extends DescriptorAutocorrelation

Autocorrelation descriptors (QSAR-WB Descriptors).

Calculates Broto-Moreau, Moran and Geary autocorrelation descriptors.

Returns

ATS#* - Broto-Moreau autocorrelation.
AATS#* - Average Broto-Moreau autocorrelation.
ATSC#* - Centered Broto-Moreau autocorrelation.
AATSC#* - Average centered Broto-Moreau autocorrelation.
MATS#* - Moran autocorrelation.
GATS#* - Geary autocorrelation.

# is the lag spanning from 0 to 8 and * is the weight defined as c = atomic charge, d = sigma electrons, e = Sanderson atomic electronegativity, i = atomic first ionization potential, m = atomic mass, p = atomic polarizability, s = atomic instrinsic state, v = van der Waals atomic volume, Z = atomic number, dv = atomic valence, pe = Pauling electronegativity, are = Allred-Rocow electronegativity.

Constructor Summary

Constructors

Constructor	Description
QsarWBAutocorrelation()

Method Summary

Modifier and Type	Method	Description
protected String	get_default_value()
protected List<String>	get_weights_list()

Methods inherited from class qsardes.descriptor.DescriptorAutocorrelation

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

QsarWBAutocorrelation

public QsarWBAutocorrelation()

Method Details

get_default_value

protected String get_default_value()

Specified by:

get_default_value in class DescriptorAutocorrelation

get_weights_list

protected List<String> get_weights_list()

Specified by:

get_weights_list in class DescriptorAutocorrelation