Class Fragmenter3D


  • public class Fragmenter3D
    extends java.lang.Object
    • Constructor Summary

      Constructors 
      Constructor Description
      Fragmenter3D​(int minAtoms, int maxAtoms, int maxBonds, int minExits, int maxExits)  
    • 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.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Fragmenter3D

        public Fragmenter3D​(int minAtoms,
                            int maxAtoms,
                            int maxBonds,
                            int minExits,
                            int maxExits)
        Parameters:
        minAtoms -
        maxAtoms -
        maxBonds -
        minExits -
        maxExits -
    • Method Detail

      • 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