Package com.actelion.research.chem.mmp
Class MMPFragments
- java.lang.Object
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- com.actelion.research.chem.mmp.MMPFragments
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public class MMPFragments extends java.lang.Object
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Constructor Summary
Constructors Constructor Description MMPFragments()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description void
addFragments(int moleculeIndex, MMPFragmenter.MoleculeIndexID moleculeIndexID)
Adds a new molecule fragmentvoid
addFragments(int moleculeIndex, java.util.List<MMPFragmenter.MoleculeIndexID> moleculeIndexesID)
Adds all molecule fragmentation variationsint
getFragmentsCount()
Get the number of fragmentsvoid
writeFragments(java.io.PrintWriter printWriter)
Writes the Molecules Fragments block
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Method Detail
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addFragments
public void addFragments(int moleculeIndex, java.util.List<MMPFragmenter.MoleculeIndexID> moleculeIndexesID)
Adds all molecule fragmentation variations- Parameters:
moleculeIndex
- Index of the moleculemoleculeIndexesID
- All fragmentation variations
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addFragments
public void addFragments(int moleculeIndex, MMPFragmenter.MoleculeIndexID moleculeIndexID)
Adds a new molecule fragment- Parameters:
moleculeIndex
- Index of the moleculemoleculeIndexID
- One fragmentation variation of the molecule
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writeFragments
public void writeFragments(java.io.PrintWriter printWriter) throws java.io.IOException
Writes the Molecules Fragments block- Parameters:
printWriter
-- Throws:
java.io.IOException
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getFragmentsCount
public int getFragmentsCount()
Get the number of fragments- Returns:
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