Package org.openscience.cdk.tools
Class LonePairElectronChecker
java.lang.Object
org.openscience.cdk.tools.LonePairElectronChecker
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 -
Method Summary
Modifier and TypeMethodDescriptionboolean
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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Constructor Details
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LonePairElectronChecker
public LonePairElectronChecker()
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Method Details
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isSaturated
Determines of all atoms on the AtomContainer have the right number the lone pair electrons.- Throws:
CDKException
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allSaturated
Determines of all atoms on the AtomContainer have the right number the lone pair electrons.- Throws:
CDKException
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isSaturated
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
Saturates a molecule by setting appropriate number lone pair electrons.- Throws:
CDKException
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saturate
Saturates an IAtom by adding the appropriate number lone pairs.- Throws:
CDKException
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