Package org.openscience.cdk.fragment
Class FragmentUtils
java.lang.Object
org.openscience.cdk.fragment.FragmentUtils
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 -
Method Summary
Modifier and TypeMethodDescriptionprotected 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.traverse
(IAtomContainer atomContainer, IAtom atom, List<IBond> bondList)
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Constructor Details
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FragmentUtils
public FragmentUtils()
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Method Details
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splitMolecule
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) -
traverse
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