toxTree.qsar

Class AbstractQSARModel

java.lang.Object

toxTree.qsar.AbstractQSARModel

All Implemented Interfaces:

ambit2.base.data.IModel, Serializable, IDescriptorBased

Direct Known Subclasses:

LinearQSARModel

public abstract class AbstractQSARModel
extends Object
implements ambit2.base.data.IModel, Serializable, IDescriptorBased

See Also:

Serialized Form

Field Summary

Fields

Modifier and Type	Field and Description
protected List<String>	descriptorNames
protected Hashtable<String,Boolean>	flag_calculated
protected static Logger	logger
protected String	name
protected Object	object
protected String	predictedproperty

Constructor Summary

Constructors

Constructor and Description
AbstractQSARModel()
AbstractQSARModel(List<String> descriptorNames, List<org.openscience.cdk.qsar.IMolecularDescriptor> descriptors, String predictedproperty)

Method Summary

Modifier and Type	Method and Description
org.openscience.cdk.qsar.IMolecularDescriptor	getDescriptor(int index)
List<String>	getDescriptorNames()
List<org.openscience.cdk.qsar.IMolecularDescriptor>	getDescriptors()
IToxTreeEditor	getEditor()
String	getName()
int	getNumberofDescriptors()
Object	getObject()
String	getPredictedproperty()
boolean	isCalculated(String name)
abstract double	predict(org.openscience.cdk.interfaces.IAtomContainer ac)
void	setCalculated(org.openscience.cdk.qsar.IMolecularDescriptor descriptor, String name, boolean calculated)
void	setDescriptorNames(List<String> descriptorNames)
void	setDescriptors(List<org.openscience.cdk.qsar.IMolecularDescriptor> descriptors)
void	setName(String name)
void	setObject(Object object)
void	setPredictedproperty(String predictedproperty)
String	toString()
void	verify()

Methods inherited from class java.lang.Object

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

Methods inherited from interface ambit2.base.data.IModel

build, predict

Field Detail

logger

protected static transient Logger logger

descriptorNames

protected List<String> descriptorNames

flag_calculated

protected Hashtable<String,Boolean> flag_calculated

predictedproperty

protected String predictedproperty

object

protected Object object

name

protected String name

Constructor Detail

AbstractQSARModel

public AbstractQSARModel()

AbstractQSARModel

public AbstractQSARModel(List<String> descriptorNames,
                         List<org.openscience.cdk.qsar.IMolecularDescriptor> descriptors,
                         String predictedproperty)

Method Detail

getDescriptors

public List<org.openscience.cdk.qsar.IMolecularDescriptor> getDescriptors()

setDescriptors

public void setDescriptors(List<org.openscience.cdk.qsar.IMolecularDescriptor> descriptors)

getObject

public Object getObject()

setObject

public void setObject(Object object)

predict

public abstract double predict(org.openscience.cdk.interfaces.IAtomContainer ac)
                        throws ambit2.base.exceptions.QSARModelException

Throws:

ambit2.base.exceptions.QSARModelException

getDescriptorNames

public List<String> getDescriptorNames()

setDescriptorNames

public void setDescriptorNames(List<String> descriptorNames)

getPredictedproperty

public String getPredictedproperty()

setPredictedproperty

public void setPredictedproperty(String predictedproperty)

verify

public void verify()
            throws ambit2.base.exceptions.QSARModelException

Throws:

ambit2.base.exceptions.QSARModelException

getName

public String getName()

setName

public void setName(String name)

toString

public String toString()

Overrides:

toString in class Object

getNumberofDescriptors

public int getNumberofDescriptors()

getDescriptor

public org.openscience.cdk.qsar.IMolecularDescriptor getDescriptor(int index)

getEditor

public IToxTreeEditor getEditor()

isCalculated

public boolean isCalculated(String name)

Specified by:

isCalculated in interface IDescriptorBased

setCalculated

public void setCalculated(org.openscience.cdk.qsar.IMolecularDescriptor descriptor,
                          String name,
                          boolean calculated)

Specified by:

setCalculated in interface IDescriptorBased