Package org.openscience.cdk.tools

Class LonePairElectronChecker

java.lang.Object

org.openscience.cdk.tools.LonePairElectronChecker

public class LonePairElectronChecker
extends Object

Provides methods for checking whether an atoms lone pair electrons are saturated with respect to a particular atom type.

Author:

Miguel Rojas

Source code:

main

Belongs to CDK module:

standard

Keywords:

saturation, atom, valency

Created on:

2006-04-01

Constructor Summary

Constructors

Constructor	Description
LonePairElectronChecker()

Method Summary

Modifier and Type	Method	Description
boolean	allSaturated(IAtomContainer ac)	Determines of all atoms on the AtomContainer have the right number the lone pair electrons.
boolean	isSaturated(IAtomContainer container)	Determines of all atoms on the AtomContainer have the right number the lone pair electrons.
boolean	isSaturated(IAtom atom, IAtomContainer ac)	Checks if an Atom is saturated their lone pair electrons by comparing it with known AtomTypes.
void	saturate(IAtomContainer atomContainer)	Saturates a molecule by setting appropriate number lone pair electrons.
void	saturate(IAtom atom, IAtomContainer ac)	Saturates an IAtom by adding the appropriate number lone pairs.

Methods inherited from class java.lang.Object

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

Constructor Details

LonePairElectronChecker

public LonePairElectronChecker()

Method Details

isSaturated

public boolean isSaturated(IAtomContainer container)
                    throws CDKException

Determines of all atoms on the AtomContainer have the right number the lone pair electrons.

Throws:

CDKException

allSaturated

public boolean allSaturated(IAtomContainer ac)
                     throws CDKException

Determines of all atoms on the AtomContainer have the right number the lone pair electrons.

Throws:

CDKException

isSaturated

public boolean isSaturated(IAtom atom,
 IAtomContainer ac)
                    throws CDKException

Checks if an Atom is saturated their lone pair electrons by comparing it with known AtomTypes.

Returns:

True, if it's right saturated

Throws:

CDKException

saturate

public void saturate(IAtomContainer atomContainer)
              throws CDKException

Saturates a molecule by setting appropriate number lone pair electrons.

Throws:

CDKException

saturate

public void saturate(IAtom atom,
 IAtomContainer ac)
              throws CDKException

Saturates an IAtom by adding the appropriate number lone pairs.

Throws:

CDKException