org.openscience.cdk.interfaces

Interface ISingleElectron

All Superinterfaces:

Cloneable, ICDKObject, IChemObject, IElectronContainer

All Known Implementing Classes:

DebugSingleElectron, NNSingleElectron, SingleElectron, SingleElectron

public interface ISingleElectron
extends IElectronContainer

A Single Electron is an orbital which is occupied by only one electron. A radical in CDK is represented by an AtomContainer that contains an Atom and a SingleElectron type ElectronContainer:

   AtomContainer radical = new AtomContainer();
   Atom carbon = new Atom("C");
   carbon.setImplicitHydrogens(3);
   radical.addElectronContainer(new SingleElectron(carbon));
 

Keywords:

radical, electron, unpaired

Method Summary

Methods

Modifier and Type	Method and Description
boolean	contains(IAtom atom) Returns true if the given atom participates in this SingleElectron.
IAtom	getAtom() Returns the associated Atom.
void	setAtom(IAtom atom) Sets the associated Atom.

Methods inherited from interface org.openscience.cdk.interfaces.IElectronContainer

getElectronCount, setElectronCount

Methods inherited from interface org.openscience.cdk.interfaces.IChemObject

addListener, clone, getFlag, getFlags, getID, getListenerCount, getNotification, getProperties, getProperty, notifyChanged, notifyChanged, removeListener, removeProperty, setFlag, setFlags, setID, setNotification, setProperties, setProperty, toString

Methods inherited from interface org.openscience.cdk.interfaces.ICDKObject

getBuilder

Method Detail

getAtom

IAtom getAtom()

Returns the associated Atom.

Returns:

the associated Atom.

See Also:

setAtom(org.openscience.cdk.interfaces.IAtom)

setAtom

void setAtom(IAtom atom)

Sets the associated Atom.

Parameters:

atom - the Atom this SingleElectron will be associated with

See Also:

getAtom()

contains

boolean contains(IAtom atom)

Returns true if the given atom participates in this SingleElectron.

Parameters:

atom - The atom to be tested if it participates in this bond

Returns:

true if this SingleElectron is associated with the atom