toxTree.qsar
Class LinearQSARModel
java.lang.Object
toxTree.qsar.AbstractQSARModel
toxTree.qsar.LinearQSARModel
- All Implemented Interfaces:
- ambit2.base.data.IModel, java.io.Serializable, IDescriptorBased
public class LinearQSARModel
- extends AbstractQSARModel
- See Also:
- Serialized Form
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)
|
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 |
preprocessor
protected IDescriptorPreprocessor preprocessor
weights
protected double[] weights
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)
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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