Package org.openscience.cdk.fragment
Class FragmentUtils
- java.lang.Object
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- org.openscience.cdk.fragment.FragmentUtils
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public class FragmentUtils extends Object
Helper methods for fragmentation algorithms. Most of these methods are specific to the fragmentation algorithms in this package and so are protected. In general, these methods will not be used by the rest of the API or by other users of the library.- Author:
- Rajarshi Guha
- Belongs to CDK module:
- fragment
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Constructor Summary
Constructors Constructor Description FragmentUtils()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description protected static IAtomContainer
makeAtomContainer(IAtom atom, List<IBond> parts, IAtom excludedAtom)
protected static List<IAtomContainer>
splitMolecule(IAtomContainer atomContainer, IBond bond)
Non destructively split a molecule into two parts at the specified bond.protected static List<IBond>
traverse(IAtomContainer atomContainer, IAtom atom, List<IBond> bondList)
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Method Detail
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splitMolecule
protected static List<IAtomContainer> splitMolecule(IAtomContainer atomContainer, IBond bond)
Non destructively split a molecule into two parts at the specified bond. Note that if a ring bond is specified, the resultant list will contain teh opened ring twice.- Parameters:
atomContainer
- The molecule to splitbond
- The bond to split at- Returns:
- A list containing the two parts of the molecule
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makeAtomContainer
protected static IAtomContainer makeAtomContainer(IAtom atom, List<IBond> parts, IAtom excludedAtom)
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