mutant.descriptors
Class DescriptorMolarRefractivity

java.lang.Object
  extended by mutant.descriptors.DescriptorMolarRefractivity
All Implemented Interfaces:
org.openscience.cdk.qsar.IDescriptor, org.openscience.cdk.qsar.IMolecularDescriptor

public class DescriptorMolarRefractivity
extends java.lang.Object
implements org.openscience.cdk.qsar.IMolecularDescriptor

This is now a wrapper of Joelib MolarRefractivity, but needs to be rewritten without joelib. [wc99] S. A. Wildman and G. M. Crippen, Prediction of Physicochemical Parameters by Atomic Contributions, J. Chem. Inf. Comput. Sci., 39, 868-873, 1999

Author:
Nina Jeliazkova

Field Summary
protected  joelib.desc.types.MolarRefractivity mr
           
protected static java.lang.String[] names
           
 
Constructor Summary
DescriptorMolarRefractivity()
           
 
Method Summary
 org.openscience.cdk.qsar.DescriptorValue calculate(org.openscience.cdk.interfaces.IAtomContainer arg0)
           
 java.lang.String[] getDescriptorNames()
           
 org.openscience.cdk.qsar.result.IDescriptorResult getDescriptorResultType()
           
 java.lang.String[] getParameterNames()
           
 java.lang.Object[] getParameters()
           
 java.lang.Object getParameterType(java.lang.String arg0)
           
 org.openscience.cdk.qsar.DescriptorSpecification getSpecification()
           
 void setParameters(java.lang.Object[] arg0)
           
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Field Detail

names

protected static java.lang.String[] names

mr

protected joelib.desc.types.MolarRefractivity mr
Constructor Detail

DescriptorMolarRefractivity

public DescriptorMolarRefractivity()
Method Detail

calculate

public org.openscience.cdk.qsar.DescriptorValue calculate(org.openscience.cdk.interfaces.IAtomContainer arg0)
Specified by:
calculate in interface org.openscience.cdk.qsar.IMolecularDescriptor

getDescriptorResultType

public org.openscience.cdk.qsar.result.IDescriptorResult getDescriptorResultType()
Specified by:
getDescriptorResultType in interface org.openscience.cdk.qsar.IMolecularDescriptor

getParameterNames

public java.lang.String[] getParameterNames()
Specified by:
getParameterNames in interface org.openscience.cdk.qsar.IDescriptor

getParameterType

public java.lang.Object getParameterType(java.lang.String arg0)
Specified by:
getParameterType in interface org.openscience.cdk.qsar.IDescriptor

getParameters

public java.lang.Object[] getParameters()
Specified by:
getParameters in interface org.openscience.cdk.qsar.IDescriptor

getSpecification

public org.openscience.cdk.qsar.DescriptorSpecification getSpecification()
Specified by:
getSpecification in interface org.openscience.cdk.qsar.IDescriptor

setParameters

public void setParameters(java.lang.Object[] arg0)
                   throws org.openscience.cdk.exception.CDKException
Specified by:
setParameters in interface org.openscience.cdk.qsar.IDescriptor
Throws:
org.openscience.cdk.exception.CDKException

getDescriptorNames

public java.lang.String[] getDescriptorNames()
Specified by:
getDescriptorNames in interface org.openscience.cdk.qsar.IDescriptor


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