toxTree.qsar

Class LinearQSARModel

java.lang.Object

toxTree.qsar.AbstractQSARModel

toxTree.qsar.LinearQSARModel

All Implemented Interfaces:

ambit2.base.data.IModel, Serializable, IDescriptorBased

public class LinearQSARModel
extends AbstractQSARModel

See Also:

Serialized Form

Field Summary

Fields

Modifier and Type	Field and Description
protected IDescriptorPreprocessor	preprocessor
protected double[]	weights

Fields inherited from class toxTree.qsar.AbstractQSARModel

descriptorNames, flag_calculated, logger, name, object, predictedproperty

Constructor Summary

Constructors

Constructor and Description
LinearQSARModel()
LinearQSARModel(List<String> descriptorNames, List<org.openscience.cdk.qsar.IMolecularDescriptor> descriptors, String predictedProperty, double[] weights)

Method Summary

Modifier and Type	Method and Description
void	build()
double[]	getDescriptors(org.openscience.cdk.interfaces.IAtomContainer ac)
IDescriptorPreprocessor	getPreprocessor()
double[]	getWeights()
void	predict()
double	predict(org.openscience.cdk.interfaces.IAtomContainer ac)
protected void	processNaNDescriptors(String name)
protected void	processUnavailableDescriptors(String name)
void	setPreprocessor(IDescriptorPreprocessor preprocessor)
void	setWeights(double[] weights)
String	toString()
void	verify()

Methods inherited from class toxTree.qsar.AbstractQSARModel

getDescriptor, getDescriptorNames, getDescriptors, getEditor, getName, getNumberofDescriptors, getObject, getPredictedproperty, isCalculated, setCalculated, setDescriptorNames, setDescriptors, setName, setObject, setPredictedproperty

Methods inherited from class java.lang.Object

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

Field Detail

preprocessor

protected IDescriptorPreprocessor preprocessor

weights

protected double[] weights

Constructor Detail

LinearQSARModel

public LinearQSARModel()

LinearQSARModel

public LinearQSARModel(List<String> descriptorNames,
                       List<org.openscience.cdk.qsar.IMolecularDescriptor> descriptors,
                       String predictedProperty,
                       double[] weights)

Method Detail

getWeights

public double[] getWeights()

setWeights

public void setWeights(double[] weights)

verify

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

Overrides:

verify in class AbstractQSARModel

Throws:

ambit2.base.exceptions.QSARModelException

predict

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

Throws:

ambit2.base.exceptions.QSARModelException

build

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

Throws:

ambit2.base.exceptions.QSARModelException

getDescriptors

public double[] getDescriptors(org.openscience.cdk.interfaces.IAtomContainer ac)
                        throws ambit2.base.exceptions.QSARModelException

Throws:

ambit2.base.exceptions.QSARModelException

processNaNDescriptors

protected void processNaNDescriptors(String name)
                              throws ambit2.base.exceptions.QSARModelException

Throws:

ambit2.base.exceptions.QSARModelException

processUnavailableDescriptors

protected void processUnavailableDescriptors(String name)
                                      throws ambit2.base.exceptions.QSARModelException

Throws:

ambit2.base.exceptions.QSARModelException

predict

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

Specified by:

predict in class AbstractQSARModel

Throws:

ambit2.base.exceptions.QSARModelException

toString

public String toString()

Overrides:

toString in class AbstractQSARModel

getPreprocessor

public IDescriptorPreprocessor getPreprocessor()

setPreprocessor

public void setPreprocessor(IDescriptorPreprocessor preprocessor)