ambit2.descriptors.constitutional

Class DerivedMolecularWeightDescriptor

java.lang.Object

ambit2.descriptors.MolecularWeight

ambit2.descriptors.constitutional.DerivedMolecularWeightDescriptor

All Implemented Interfaces:

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

Direct Known Subclasses:

AverageMolecularWeightDescriptor, CubicRootMolecularWeightDescriptor, SquareRootMolecularWeightDescriptor

public abstract class DerivedMolecularWeightDescriptor
extends MolecularWeight

Parent class for molecular weight related descriptors

Author:

nina

Field Summary

Fields

Modifier and Type	Field and Description
protected String[]	names

Constructor Summary

Constructors

Constructor and Description
DerivedMolecularWeightDescriptor(String[] names)

Method Summary

Modifier and Type	Method and Description
org.openscience.cdk.qsar.DescriptorValue	calculate(org.openscience.cdk.interfaces.IAtomContainer container) Calculate the weight of specified element type in the supplied IAtomContainer.
abstract double	calculateDerivedValue(org.openscience.cdk.interfaces.IAtomContainer container, double molweight)
String[]	getDescriptorNames()

Methods inherited from class ambit2.descriptors.MolecularWeight

getDescriptorResultType, getParameterNames, getParameters, getParameterType, getSpecification, initialise, setParameters

Methods inherited from class java.lang.Object

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

Field Detail

names

protected final String[] names

Constructor Detail

DerivedMolecularWeightDescriptor

public DerivedMolecularWeightDescriptor(String[] names)

Method Detail

getDescriptorNames

public String[] getDescriptorNames()

Specified by:

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

Overrides:

getDescriptorNames in class MolecularWeight

calculate

public org.openscience.cdk.qsar.DescriptorValue calculate(org.openscience.cdk.interfaces.IAtomContainer container)

Description copied from class: MolecularWeight

Calculate the weight of specified element type in the supplied IAtomContainer.

Specified by:

calculate in interface org.openscience.cdk.qsar.IMolecularDescriptor

Overrides:

calculate in class MolecularWeight

Parameters:

container - The AtomContainer for which this descriptor is to be calculated. If 'H' is specified as the element symbol make sure that the AtomContainer has hydrogens.

Returns:

The total weight of atoms of the specified element type

calculateDerivedValue

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