Package qsardes.descriptor

Class DescriptorTopologicalDistance

java.lang.Object

qsardes.descriptor.DescriptorTopologicalDistance

All Implemented Interfaces:

Descriptor

Direct Known Subclasses:

QsarMETopologicalDistance, QsarWBTopologicalDistance

public abstract class DescriptorTopologicalDistance
extends Object
implements Descriptor

Topological distance matrix descriptor abstract class.

Constructor Summary

Constructors

Modifier	Constructor	Description
protected	DescriptorTopologicalDistance()

Method Summary

Modifier and Type	Method	Description
protected abstract double	calculate_sp_ve1_sum(UtilsCalc utils_calc, double[][] eig_vec_array)
protected abstract double	calculate_sp_vr1_sum(org.openscience.cdk.interfaces.IAtomContainer iac, UtilsCalc utils_calc, double[][] eig_vec_array)
List<String>	get_descriptor_names()	Gets descriptors names.
DescriptorType	get_descriptor_type()	Gets the descriptor class type.
Map<String,String>	get_descriptor_values(AbstractMoleculeBuilder mol_build)	Calculates descriptors values.
protected abstract double	get_sp_ve1_sum(double sp_ve1_sum)
protected abstract double	get_ve3(double sp_ve1_sum, int atom_count)
protected abstract double	get_vr3(double vr1_sum, int atom_count)
String	toString()

Methods inherited from class java.lang.Object

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

Constructor Details

DescriptorTopologicalDistance

protected DescriptorTopologicalDistance()

Method Details

toString

public String toString()

Overrides:

toString in class Object

get_descriptor_type

public DescriptorType get_descriptor_type()

Description copied from interface: Descriptor

Gets the descriptor class type.

Specified by:

get_descriptor_type in interface Descriptor

Returns:

Descriptor class type.

get_descriptor_names

public List<String> get_descriptor_names()

Description copied from interface: Descriptor

Gets descriptors names.

Specified by:

get_descriptor_names in interface Descriptor

Returns:

Descriptor names.

get_descriptor_values

public Map<String,String> get_descriptor_values(AbstractMoleculeBuilder mol_build)

Description copied from interface: Descriptor

Calculates descriptors values.

Specified by:

get_descriptor_values in interface Descriptor

Parameters:

mol_build - Molecular builder representation.

Returns:

Descriptor values mapped as name:value.

calculate_sp_ve1_sum

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

calculate_sp_vr1_sum

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

get_sp_ve1_sum

protected abstract double get_sp_ve1_sum(double sp_ve1_sum)

get_ve3

protected abstract double get_ve3(double sp_ve1_sum,
 int atom_count)

get_vr3

protected abstract double get_vr3(double vr1_sum,
 int atom_count)