org.openscience.cdk.qsar

Class AbstractMolecularDescriptor

java.lang.Object

org.openscience.cdk.qsar.AbstractMolecularDescriptor

All Implemented Interfaces:

IDescriptor, IMolecularDescriptor

Direct Known Subclasses:

AcidicGroupCountDescriptor, ALOGPDescriptor, AminoAcidCountDescriptor, APolDescriptor, AromaticAtomsCountDescriptor, AromaticBondsCountDescriptor, AtomCountDescriptor, AutocorrelationDescriptorCharge, AutocorrelationDescriptorMass, AutocorrelationDescriptorPolarizability, BasicGroupCountDescriptor, BCUTDescriptor, BondCountDescriptor, BPolDescriptor, CarbonTypesDescriptor, ChiChainDescriptor, ChiClusterDescriptor, ChiPathClusterDescriptor, ChiPathDescriptor, CPSADescriptor, EccentricConnectivityIndexDescriptor, FMFDescriptor, FractionalCSP3Descriptor, FragmentComplexityDescriptor, GravitationalIndexDescriptor, HBondAcceptorCountDescriptor, HBondDonorCountDescriptor, HybridizationRatioDescriptor, IPMolecularLearningDescriptor, JPlogPDescriptor, KappaShapeIndicesDescriptor, KierHallSmartsDescriptor, LargestChainDescriptor, LargestPiSystemDescriptor, LengthOverBreadthDescriptor, LongestAliphaticChainDescriptor, MannholdLogPDescriptor, MDEDescriptor, MomentOfInertiaDescriptor, PetitjeanNumberDescriptor, PetitjeanShapeIndexDescriptor, RotatableBondsCountDescriptor, RuleOfFiveDescriptor, SpiroAtomCountDescriptor, TaeAminoAcidDescriptor, TPSADescriptor, VABCDescriptor, VAdjMaDescriptor, WeightDescriptor, WeightedPathDescriptor, WHIMDescriptor, WienerNumbersDescriptor, XLogPDescriptor, ZagrebIndexDescriptor

public abstract class AbstractMolecularDescriptor
extends Object
implements IMolecularDescriptor

A super class for molecular descriptors allowing default implementations for interface methods.

Author:

John May

Source code:

master

Belongs to CDK module:

qsar

Constructor Summary

Constructors

Constructor and Description
AbstractMolecularDescriptor()

Method Summary

Modifier and Type	Method and Description
protected static IAtomContainer	clone(IAtomContainer mol)
void	initialise(IChemObjectBuilder builder) Default implementation of initialise allows optional override.

Methods inherited from class java.lang.Object

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

Methods inherited from interface org.openscience.cdk.qsar.IMolecularDescriptor

calculate, getDescriptorResultType

Methods inherited from interface org.openscience.cdk.qsar.IDescriptor

getDescriptorNames, getParameterNames, getParameters, getParameterType, getSpecification, initialise, setParameters

Constructor Detail

AbstractMolecularDescriptor

public AbstractMolecularDescriptor()

Method Detail

clone

protected static IAtomContainer clone(IAtomContainer mol)

initialise

public void initialise(IChemObjectBuilder builder)

Default implementation of initialise allows optional override.

Specified by:

initialise in interface IDescriptor

Parameters:

builder - chem object build