Class Fragmenter3D
- java.lang.Object
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- com.actelion.research.chem.shredder.Fragmenter3D
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public class Fragmenter3D extends java.lang.Object
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Constructor Summary
Constructors Constructor Description Fragmenter3D(int minAtoms, int maxAtoms, int maxBonds, int minExits, int maxExits)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description java.util.ArrayList<Fragment3D>
getFragments(StereoMolecule mol)
Applying the constraints passed to the Fragmenter3D constructor, this method shredders the given 3D-molecule and returns all generated 3D-fragments as an ArrayList.
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Method Detail
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getFragments
public java.util.ArrayList<Fragment3D> getFragments(StereoMolecule mol)
Applying the constraints passed to the Fragmenter3D constructor, this method shredders the given 3D-molecule and returns all generated 3D-fragments as an ArrayList. The list is re-used by subsequent calls to this nethod. Thus, process/consume the fragment list before calling this method again.- Parameters:
mol
-- Returns:
- Fragment3D list of passed molecule
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