Package org.openscience.cdk.tools
Class LonePairElectronChecker
- java.lang.Object
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- org.openscience.cdk.tools.LonePairElectronChecker
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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
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Constructor Summary
Constructors Constructor Description LonePairElectronChecker()
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Method Summary
All Methods Instance Methods Concrete Methods 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.
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Method Detail
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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
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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
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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
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saturate
public void saturate(IAtomContainer atomContainer) throws CDKException
Saturates a molecule by setting appropriate number lone pair electrons.- Throws:
CDKException
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saturate
public void saturate(IAtom atom, IAtomContainer ac) throws CDKException
Saturates an IAtom by adding the appropriate number lone pairs.- Throws:
CDKException
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