mutant.descriptors

Class DescriptorIDist

java.lang.Object

mutant.descriptors.DescriptorIDist

All Implemented Interfaces:

org.openscience.cdk.qsar.IDescriptor, org.openscience.cdk.qsar.IMolecularDescriptor

public class DescriptorIDist
extends 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

Fields

Modifier and Type	Field and Description
protected String[]	names
protected ambit2.smarts.query.ISmartsPattern[]	smarts

Constructor Summary

Constructors

Constructor and Description
DescriptorIDist()

Method Summary

Modifier and Type	Method and Description
org.openscience.cdk.qsar.DescriptorValue	calculate(org.openscience.cdk.interfaces.IAtomContainer arg0)
String[]	getDescriptorNames()
org.openscience.cdk.qsar.result.IDescriptorResult	getDescriptorResultType()
String[]	getParameterNames()
Object[]	getParameters()
Object	getParameterType(String arg0)
org.openscience.cdk.qsar.DescriptorSpecification	getSpecification()
void	initialise(org.openscience.cdk.interfaces.IChemObjectBuilder builder)
void	setParameters(Object[] arg0)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

names

protected String[] names

smarts

protected ambit2.smarts.query.ISmartsPattern[] smarts

Constructor Detail

DescriptorIDist

public DescriptorIDist()
                throws Exception

Throws:

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 String[] getDescriptorNames()

Specified by:

getDescriptorNames in interface org.openscience.cdk.qsar.IDescriptor

getParameterNames

public String[] getParameterNames()

Specified by:

getParameterNames in interface org.openscience.cdk.qsar.IDescriptor

getParameterType

public Object getParameterType(String arg0)

Specified by:

getParameterType in interface org.openscience.cdk.qsar.IDescriptor

getParameters

public 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(Object[] arg0)
                   throws org.openscience.cdk.exception.CDKException

Specified by:

setParameters in interface org.openscience.cdk.qsar.IDescriptor

Throws:

org.openscience.cdk.exception.CDKException

initialise

public void initialise(org.openscience.cdk.interfaces.IChemObjectBuilder builder)

Specified by:

initialise in interface org.openscience.cdk.qsar.IDescriptor