ambit2.descriptors.fingerprints

Class Fingerprint2DescriptorWrapper

java.lang.Object

ambit2.descriptors.fingerprints.Fingerprint2DescriptorWrapper

All Implemented Interfaces:

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

Direct Known Subclasses:

EStateFingerprinterWrapper, ExtendedFingerprinterWrapper, HybridizationFingerprinterWrapper, KlekotaRothFingerprinterWrapper, MACCSFingerprinterWrapper, PubChemFingerprinterWrapper, SubstructureFingerprinterWrapper

public class Fingerprint2DescriptorWrapper
extends Object
implements org.openscience.cdk.qsar.IMolecularDescriptor

Constructor Summary

Constructors

Constructor and Description
Fingerprint2DescriptorWrapper(org.openscience.cdk.fingerprint.IFingerprinter fingerprint)

Method Summary

Modifier and Type	Method and Description
String	bitset2String(BitSet bitset) TODO this is inefficient, convert to hex or use org.openscience.cdk.fingerprint.io.FPSWriter
org.openscience.cdk.qsar.DescriptorValue	calculate(org.openscience.cdk.interfaces.IAtomContainer mol)
String[]	getDescriptorNames()
org.openscience.cdk.qsar.result.IDescriptorResult	getDescriptorResultType()
org.openscience.cdk.fingerprint.IFingerprinter	getFingerprinter()
String[]	getParameterNames()
Object[]	getParameters()
Object	getParameterType(String name)
org.openscience.cdk.qsar.DescriptorSpecification	getSpecification()
void	initialise(org.openscience.cdk.interfaces.IChemObjectBuilder arg0)
void	setParameters(Object[] params)

Methods inherited from class java.lang.Object

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

Constructor Detail

Fingerprint2DescriptorWrapper

public Fingerprint2DescriptorWrapper(org.openscience.cdk.fingerprint.IFingerprinter fingerprint)

Method Detail

getFingerprinter

public org.openscience.cdk.fingerprint.IFingerprinter getFingerprinter()

initialise

public void initialise(org.openscience.cdk.interfaces.IChemObjectBuilder arg0)

Specified by:

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

getSpecification

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

Specified by:

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

getParameterNames

public String[] getParameterNames()

Specified by:

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

getParameterType

public Object getParameterType(String name)

Specified by:

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

setParameters

public void setParameters(Object[] params)
                   throws org.openscience.cdk.exception.CDKException

Specified by:

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

Throws:

org.openscience.cdk.exception.CDKException

getParameters

public Object[] getParameters()

Specified by:

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

getDescriptorNames

public String[] getDescriptorNames()

Specified by:

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

bitset2String

public String bitset2String(BitSet bitset)

TODO this is inefficient, convert to hex or use org.openscience.cdk.fingerprint.io.FPSWriter

Parameters:

bitset -

Returns:

calculate

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

Specified by:

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

getDescriptorResultType

public org.openscience.cdk.qsar.result.IDescriptorResult getDescriptorResultType()

Specified by:

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