toxTree.qsar
Class AbstractQSARModel

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

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

See Also:
Serialized Form

Field Summary
protected  java.util.List<java.lang.String> descriptorNames
           
protected  java.util.Hashtable<java.lang.String,java.lang.Boolean> flag_calculated
           
protected static TTLogger logger
           
protected  java.lang.String name
           
protected  java.lang.Object object
           
protected  java.lang.String predictedproperty
           
 
Constructor Summary
AbstractQSARModel()
           
AbstractQSARModel(java.util.List<java.lang.String> descriptorNames, java.util.List<org.openscience.cdk.qsar.IMolecularDescriptor> descriptors, java.lang.String predictedproperty)
           
 
Method Summary
 org.openscience.cdk.qsar.IMolecularDescriptor getDescriptor(int index)
           
 java.util.List<java.lang.String> getDescriptorNames()
           
 java.util.List<org.openscience.cdk.qsar.IMolecularDescriptor> getDescriptors()
           
 IToxTreeEditor getEditor()
           
 java.lang.String getName()
           
 int getNumberofDescriptors()
           
 java.lang.Object getObject()
           
 java.lang.String getPredictedproperty()
           
 boolean isCalculated(java.lang.String name)
           
abstract  double predict(org.openscience.cdk.interfaces.IAtomContainer ac)
           
 void setCalculated(org.openscience.cdk.qsar.IMolecularDescriptor descriptor, java.lang.String name, boolean calculated)
           
 void setDescriptorNames(java.util.List<java.lang.String> descriptorNames)
           
 void setDescriptors(java.util.List<org.openscience.cdk.qsar.IMolecularDescriptor> descriptors)
           
 void setName(java.lang.String name)
           
 void setObject(java.lang.Object object)
           
 void setPredictedproperty(java.lang.String predictedproperty)
           
 java.lang.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 TTLogger logger

descriptorNames

protected java.util.List<java.lang.String> descriptorNames

flag_calculated

protected java.util.Hashtable<java.lang.String,java.lang.Boolean> flag_calculated

predictedproperty

protected java.lang.String predictedproperty

object

protected java.lang.Object object

name

protected java.lang.String name
Constructor Detail

AbstractQSARModel

public AbstractQSARModel()

AbstractQSARModel

public AbstractQSARModel(java.util.List<java.lang.String> descriptorNames,
                         java.util.List<org.openscience.cdk.qsar.IMolecularDescriptor> descriptors,
                         java.lang.String predictedproperty)
Method Detail

getDescriptors

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

setDescriptors

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

getObject

public java.lang.Object getObject()

setObject

public void setObject(java.lang.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 java.util.List<java.lang.String> getDescriptorNames()

setDescriptorNames

public void setDescriptorNames(java.util.List<java.lang.String> descriptorNames)

getPredictedproperty

public java.lang.String getPredictedproperty()

setPredictedproperty

public void setPredictedproperty(java.lang.String predictedproperty)

verify

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

getName

public java.lang.String getName()

setName

public void setName(java.lang.String name)

toString

public java.lang.String toString()
Overrides:
toString in class java.lang.Object

getNumberofDescriptors

public int getNumberofDescriptors()

getDescriptor

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

getEditor

public IToxTreeEditor getEditor()

isCalculated

public boolean isCalculated(java.lang.String name)
Specified by:
isCalculated in interface IDescriptorBased

setCalculated

public void setCalculated(org.openscience.cdk.qsar.IMolecularDescriptor descriptor,
                          java.lang.String name,
                          boolean calculated)
Specified by:
setCalculated in interface IDescriptorBased


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