org.openscience.cdk.qsar.descriptors.atomic
Class PiElectronegativityDescriptor

java.lang.Object
  org.openscience.cdk.qsar.descriptors.atomic.PiElectronegativityDescriptor

All Implemented Interfaces:

IAtomicDescriptor, IDescriptor

@TestClass(value="org.openscience.cdk.qsar.descriptors.atomic.PiElectronegativityDescriptorTest")
public class PiElectronegativityDescriptor
extends Object
implements IAtomicDescriptor

Pi electronegativity is given by X = a + bq + c(q*q)

This descriptor uses these parameters:

Name	Default	Description
maxIterations	0	Number of maximum iterations

Author:

Miguel Rojas

See Also:

Electronegativity

Belongs to the set:

qsar-descriptors

Created on:

2006-05-17

Belongs to CDK module:

qsaratomic

Dictionary pointer(s):

piElectronegativity in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:piElectronegativity]

Source code:

cdk-1.4.x

Constructor Summary

PiElectronegativityDescriptor()
Constructor for the PiElectronegativityDescriptor object

Method Summary

DescriptorValue	calculate(IAtom atom, IAtomContainer atomContainer) The method calculates the pi electronegativity of a given atom It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.
String[]	getDescriptorNames() Returns an array of names for each descriptor value calculated.
String[]	getParameterNames() Gets the parameterNames attribute of the SigmaElectronegativityDescriptor object
Object[]	getParameters() Gets the parameters attribute of the PiElectronegativityDescriptor object
Object	getParameterType(String name) Gets the parameterType attribute of the SigmaElectronegativityDescriptor object
DescriptorSpecification	getSpecification() Gets the specification attribute of the PiElectronegativityDescriptor object
void	setParameters(Object[] params) Sets the parameters attribute of the PiElectronegativityDescriptor object

Methods inherited from class java.lang.Object

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

Constructor Detail

PiElectronegativityDescriptor

public PiElectronegativityDescriptor()

Constructor for the PiElectronegativityDescriptor object

Method Detail

getSpecification

@TestMethod(value="testGetSpecification")
public DescriptorSpecification getSpecification()

Gets the specification attribute of the PiElectronegativityDescriptor object

Specified by:

getSpecification in interface IDescriptor

Returns:

The specification value

setParameters

@TestMethod(value="testSetParameters_arrayObject")
public void setParameters(Object[] params)
                   throws CDKException

Sets the parameters attribute of the PiElectronegativityDescriptor object

Specified by:

setParameters in interface IDescriptor

Parameters:

params - The number of maximum iterations. 1= maxIterations. 2= maxResonStruc.

Throws:

CDKException - Description of the Exception

See Also:

IDescriptor.getParameters()

getParameters

@TestMethod(value="testGetParameters")
public Object[] getParameters()

Gets the parameters attribute of the PiElectronegativityDescriptor object

Specified by:

getParameters in interface IDescriptor

Returns:

The parameters value

See Also:

IDescriptor.setParameters(java.lang.Object[])

getDescriptorNames

@TestMethod(value="testNamesConsistency")
public String[] getDescriptorNames()

Description copied from interface: IDescriptor

Returns an array of names for each descriptor value calculated.

Many descriptors return multiple values. In general it is useful for the descriptor to indicate the names for each value.

In many cases, these names can be as simple as X1, X2, ..., XN where X is a prefix and 1, 2, ..., N are the indices. On the other hand it is also possible to return other arbitrary names, which should be documented in the Javadocs for the decsriptor (e.g., the CPSA descriptor).

Note that by default if a descriptor returns a single value (such as ALOGPDescriptor the return array will have a single element

Specified by:

getDescriptorNames in interface IDescriptor

Returns:

An array of descriptor names, equal in length to the number of descriptor calculated..

calculate

@TestMethod(value="testCalculate_IAtomContainer")
public DescriptorValue calculate(IAtom atom,
                                                 IAtomContainer atomContainer)

The method calculates the pi electronegativity of a given atom It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.

Specified by:

calculate in interface IAtomicDescriptor

Parameters:

atom - The IAtom for which the DescriptorValue is requested

atomContainer - AtomContainer

Returns:

return the pi electronegativity

getParameterNames

@TestMethod(value="testGetParameterNames")
public String[] getParameterNames()

Gets the parameterNames attribute of the SigmaElectronegativityDescriptor object

Specified by:

getParameterNames in interface IDescriptor

Returns:

The parameterNames value

getParameterType

@TestMethod(value="testGetParameterType_String")
public Object getParameterType(String name)

Gets the parameterType attribute of the SigmaElectronegativityDescriptor object

Specified by:

getParameterType in interface IDescriptor

Parameters:

name - Description of the Parameter

Returns:

The parameterType value