mutant.descriptors
Class DescriptorIDist

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

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

The indicator variable Idist is a structural parameter coding for the presence (Idist = 1, otherwise Idist = 0) of crowded substituents on the positions 3'-, 4'- and 5'- of 4-aminobiphenyl.
In particular, Methyl, Ethyl or Propyl substituents are not defined as crowded, whilst tri-substituted methyl and butyl (or bigger) substituents are defined as crowded substituents.
For the other functional groups, those who have Partial MR values >= 1.96 (butyl), should have Idist =1.
Please note that trifluoromethyl has Idist=1 irrespective of the MR value (0.5)

Author:
Nina Jeliazkova

Field Summary
protected  java.lang.String[] names
           
protected  ambit2.smarts.query.ISmartsPattern[] smarts
           
 
Constructor Summary
DescriptorIDist()
           
 
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 java.lang.String[] names

smarts

protected ambit2.smarts.query.ISmartsPattern[] smarts
Constructor Detail

DescriptorIDist

public DescriptorIDist()
                throws java.lang.Exception
Throws:
java.lang.Exception
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

getDescriptorNames

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

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


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