org.openscience.cdk.qsar.descriptors.atompair

Class PiContactDetectionDescriptor

java.lang.Object

org.openscience.cdk.qsar.AbstractAtomPairDescriptor

org.openscience.cdk.qsar.descriptors.atompair.PiContactDetectionDescriptor

All Implemented Interfaces:

IAtomPairDescriptor, IDescriptor

public class PiContactDetectionDescriptor
extends AbstractAtomPairDescriptor
implements IAtomPairDescriptor

This class checks if two atoms have pi-contact (this is true when there is one and the same conjugated pi-system which contains both atoms, or directly linked neighbours of the atoms).

Parameters for this descriptor:

Name	Default	Description
firstAtom	0	The position of the first atom
secondAtom	0	The position of the second atom
checkAromaticity	false	True is the aromaticity has to be checked

Author:

mfe4

Dictionary pointer(s):

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

Source code:

master

Belongs to CDK module:

qsarmolecular

Created on:

2004-11-03

Constructor Summary

Constructors

Constructor and Description
PiContactDetectionDescriptor() Constructor for the PiContactDetectionDescriptor object.

Method Summary

Modifier and Type	Method and Description
DescriptorValue	calculate(IAtom first, IAtom second, IAtomContainer atomContainer) The method returns if two atoms have pi-contact.
String[]	getDescriptorNames() Returns an array of names for each descriptor value calculated.
String[]	getParameterNames() Gets the parameterNames attribute of the PiContactDetectionDescriptor object.
Object[]	getParameters() Gets the parameters attribute of the PiContactDetectionDescriptor object.
Object	getParameterType(String name) Gets the parameterType attribute of the PiContactDetectionDescriptor object.
DescriptorSpecification	getSpecification() Gets the specification attribute of the PiContactDetectionDescriptor object.
void	initialise(IChemObjectBuilder builder) Default implementation of initialise allows optional override.
void	setParameters(Object[] params) Sets the parameters attribute of the PiContactDetectionDescriptor object.

Methods inherited from class java.lang.Object

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

Methods inherited from interface org.openscience.cdk.qsar.IDescriptor

initialise

Constructor Detail

PiContactDetectionDescriptor

public PiContactDetectionDescriptor()

Constructor for the PiContactDetectionDescriptor object.

Method Detail

getSpecification

public DescriptorSpecification getSpecification()

Gets the specification attribute of the PiContactDetectionDescriptor object.

Specified by:

getSpecification in interface IDescriptor

Returns:

The specification value

setParameters

public void setParameters(Object[] params)
                   throws CDKException

Sets the parameters attribute of the PiContactDetectionDescriptor object.

Specified by:

setParameters in interface IDescriptor

Parameters:

params - Parameters contains a boolean (true if is needed a checkAromaticity)

Throws:

CDKException - Description of the Exception

See Also:

IDescriptor.getParameters()

getParameters

public Object[] getParameters()

Gets the parameters attribute of the PiContactDetectionDescriptor object.

Specified by:

getParameters in interface IDescriptor

Returns:

The parameters value

See Also:

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

getDescriptorNames

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 descriptor (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

public DescriptorValue calculate(IAtom first,
                                 IAtom second,
                                 IAtomContainer atomContainer)

The method returns if two atoms have pi-contact.

Specified by:

calculate in interface IAtomPairDescriptor

Parameters:

atomContainer - AtomContainer

first - The first IAtom of the pair for which this descriptor should be calculated

second - The second IAtom of the pair for which this descriptor should be calculated

Returns:

true if the atoms have pi-contact

getParameterNames

public String[] getParameterNames()

Gets the parameterNames attribute of the PiContactDetectionDescriptor object.

Specified by:

getParameterNames in interface IDescriptor

Returns:

The parameterNames value

getParameterType

public Object getParameterType(String name)

Gets the parameterType attribute of the PiContactDetectionDescriptor object.

Specified by:

getParameterType in interface IDescriptor

Parameters:

name - Description of the Parameter

Returns:

The parameterType value

initialise

public void initialise(IChemObjectBuilder builder)

Default implementation of initialise allows optional override.

Specified by:

initialise in interface IDescriptor

Parameters:

builder - chem object build