ambit2.descriptors.constitutional

Class AverageMolecularWeightDescriptor

java.lang.Object

ambit2.descriptors.MolecularWeight

ambit2.descriptors.constitutional.DerivedMolecularWeightDescriptor

ambit2.descriptors.constitutional.AverageMolecularWeightDescriptor

All Implemented Interfaces:

org.openscience.cdk.qsar.IDescriptor, org.openscience.cdk.qsar.IMolecularDescriptor

public class AverageMolecularWeightDescriptor
extends DerivedMolecularWeightDescriptor

Average molecular weight. Todeschini , Handbook of Molecular descriptors, physico-chemical properties, p.589.

Author:

Elena Urucheva, Nikolay Kochev Modified 2013-10-31

Field Summary

Fields inherited from class ambit2.descriptors.constitutional.DerivedMolecularWeightDescriptor

names

Constructor Summary

Constructors

Constructor and Description
AverageMolecularWeightDescriptor()

Method Summary

Modifier and Type	Method and Description
double	calculateDerivedValue(org.openscience.cdk.interfaces.IAtomContainer container, double weight)
org.openscience.cdk.qsar.DescriptorSpecification	getSpecification()

Methods inherited from class ambit2.descriptors.constitutional.DerivedMolecularWeightDescriptor

calculate, getDescriptorNames

Methods inherited from class ambit2.descriptors.MolecularWeight

getDescriptorResultType, getParameterNames, getParameters, getParameterType, initialise, setParameters

Methods inherited from class java.lang.Object

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

Constructor Detail

AverageMolecularWeightDescriptor

public AverageMolecularWeightDescriptor()

Method Detail

getSpecification

public org.openscience.cdk.qsar.DescriptorSpecification getSpecification()

Specified by:

getSpecification in interface org.openscience.cdk.qsar.IDescriptor

Overrides:

getSpecification in class MolecularWeight

calculateDerivedValue

public double calculateDerivedValue(org.openscience.cdk.interfaces.IAtomContainer container,
                                    double weight)

Specified by:

calculateDerivedValue in class DerivedMolecularWeightDescriptor