Package qsardes.descriptor.qsarwb

Class QsarWBMolecularDistanceEdge

java.lang.Object

qsardes.descriptor.DescriptorMolecularDistanceEdge

qsardes.descriptor.qsarwb.QsarWBMolecularDistanceEdge

All Implemented Interfaces:

Descriptor

public final class QsarWBMolecularDistanceEdge
extends DescriptorMolecularDistanceEdge

Molecular distance edge descriptors (QSAR-WB Descriptors).

Calculates molecular distance edge descriptors using the CDK MDEDescriptor class.

Returns

MDEC-11 - Molecular distance edge between all primary carbons
MDEC-12 - Molecular distance edge between all primary and secondary carbons
MDEC-13 - Molecular distance edge between all primary and tertiary carbons
MDEC-14 - Molecular distance edge between all primary and quaternary carbons
MDEC-22 - Molecular distance edge between all secondary carbons
MDEC-23 - Molecular distance edge between all secondary and tertiary carbons
MDEC-24 - Molecular distance edge between all secondary and quaternary carbons
MDEC-33 - Molecular distance edge between all tertiary carbons
MDEC-34 - Molecular distance edge between all tertiary and quaternary carbons
MDEC-44 - Molecular distance edge between all quaternary carbons
MDEO-11 - Molecular distance edge between all primary oxygens
MDEO-12 - Molecular distance edge between all primary and secondary oxygens
MDEO-22 - Molecular distance edge between all secondary oxygens
MDEN-11 - Molecular distance edge between all primary nitrogens
MDEN-12 - Molecular distance edge between all primary and secondary nitrogens
MDEN-13 - Molecular distance edge between all primary and tertiary niroqens
MDEN-22 - Molecular distance edge between all secondary nitroqens
MDEN-23 - Molecular distance edge between all secondary and tertiary nitrogens
MDEN-33 - Molecular distance edge between all tertiary nitrogens

Constructor Summary

Constructors

Constructor	Description
QsarWBMolecularDistanceEdge()

Method Summary

Methods inherited from class qsardes.descriptor.DescriptorMolecularDistanceEdge

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

QsarWBMolecularDistanceEdge

public QsarWBMolecularDistanceEdge()