Class Molecule3DExtractor


  • public class Molecule3DExtractor
    extends java.lang.Object
    • Constructor Detail

      • Molecule3DExtractor

        public Molecule3DExtractor​(Molecule3D molecule3D)
    • Method Detail

      • getMolecule

        public Molecule3D getMolecule​(int index)
      • getMap

        public int[] getMap​(int index)
      • size

        public int size()
      • extract

        public static Molecule3D extract​(Molecule3D molecule3D,
                                         java.util.List<java.lang.Integer> liIndexAtomsFrags)
        Parameters:
        molecule3D -
        liIndexAtomsFrags - the first atom in the index list becomes the first atom in the new molecule and so on.
        Returns: