toxTree.qsar
Class LinearQSARModel

java.lang.Object
  extended by toxTree.qsar.AbstractQSARModel
      extended by toxTree.qsar.LinearQSARModel
All Implemented Interfaces:
ambit2.base.data.IModel, java.io.Serializable, IDescriptorBased

public class LinearQSARModel
extends AbstractQSARModel

See Also:
Serialized Form

Field Summary
protected  IDescriptorPreprocessor preprocessor
           
protected  double[] weights
           
 
Fields inherited from class toxTree.qsar.AbstractQSARModel
descriptorNames, flag_calculated, logger, name, object, predictedproperty
 
Constructor Summary
LinearQSARModel()
           
LinearQSARModel(java.util.List<java.lang.String> descriptorNames, java.util.List<org.openscience.cdk.qsar.IMolecularDescriptor> descriptors, java.lang.String predictedProperty, double[] weights)
           
 
Method Summary
 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(java.lang.String name)
           
protected  void processUnavailableDescriptors(java.lang.String name)
           
 void setPreprocessor(IDescriptorPreprocessor preprocessor)
           
 void setWeights(double[] weights)
           
 java.lang.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(java.util.List<java.lang.String> descriptorNames,
                       java.util.List<org.openscience.cdk.qsar.IMolecularDescriptor> descriptors,
                       java.lang.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(java.lang.String name)
                              throws ambit2.base.exceptions.QSARModelException
Throws:
ambit2.base.exceptions.QSARModelException

processUnavailableDescriptors

protected void processUnavailableDescriptors(java.lang.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 java.lang.String toString()
Overrides:
toString in class AbstractQSARModel

getPreprocessor

public IDescriptorPreprocessor getPreprocessor()

setPreprocessor

public void setPreprocessor(IDescriptorPreprocessor preprocessor)


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