chemCast.similarity.data
Class AtomEnvironmentSimilarity

java.lang.Object
  extended by DefaultSimilarityProcessor
      extended by chemCast.similarity.data.AtomEnvironmentSimilarity
All Implemented Interfaces:
ISubsetsModel

public class AtomEnvironmentSimilarity
extends DefaultSimilarityProcessor
implements ISubsetsModel

Calculates set of consensus atom environments and calculates Hellinger distance between query compound and consensus a.e.

Author:
Nina Jeliazkova nina@acad.bg Modified Feb 4, 2007

Constructor Summary
AtomEnvironmentSimilarity()
           
 
Method Summary
 void build()
           
 void close()
           
 Subsets getDatasets()
           
 java.lang.Object getParameter(java.lang.Object parameter)
           
 java.lang.String[] getProperties()
           
 void predict()
           
 float predict(IAtomContainersList object1, int index1, IAtomContainersList object2, int index2)
           
 double predict(java.lang.Object object1, java.lang.Object object2)
           
 void setDatasets(Subsets datasets)
           
 void setParameter(java.lang.Object parameter, java.lang.Object value)
           
 java.lang.String toString()
           
 
Methods inherited from class java.lang.Object
equals, getClass, hashCode, notify, notifyAll, wait, wait, wait
 

Constructor Detail

AtomEnvironmentSimilarity

public AtomEnvironmentSimilarity()
Method Detail

getParameter

public java.lang.Object getParameter(java.lang.Object parameter)

setParameter

public void setParameter(java.lang.Object parameter,
                         java.lang.Object value)

getDatasets

public Subsets getDatasets()
Specified by:
getDatasets in interface ISubsetsModel

setDatasets

public void setDatasets(Subsets datasets)
Specified by:
setDatasets in interface ISubsetsModel

build

public void build()
           throws QSARModelException
Throws:
QSARModelException

predict

public void predict()
             throws QSARModelException
Throws:
QSARModelException

predict

public double predict(java.lang.Object object1,
                      java.lang.Object object2)
               throws AmbitException
Throws:
AmbitException

predict

public float predict(IAtomContainersList object1,
                     int index1,
                     IAtomContainersList object2,
                     int index2)
              throws AmbitException
Specified by:
predict in interface ISubsetsModel
Throws:
AmbitException

close

public void close()

toString

public java.lang.String toString()

getProperties

public java.lang.String[] getProperties()