Class MMPFragments


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

      • MMPFragments

        public MMPFragments()
                     throws java.io.IOException
        Throws:
        java.io.IOException
    • Method Detail

      • addFragments

        public void addFragments​(int moleculeIndex,
                                 java.util.List<MMPFragmenter.MoleculeIndexID> moleculeIndexesID)
        Adds all molecule fragmentation variations
        Parameters:
        moleculeIndex - Index of the molecule
        moleculeIndexesID - All fragmentation variations
      • addFragments

        public void addFragments​(int moleculeIndex,
                                 MMPFragmenter.MoleculeIndexID moleculeIndexID)
        Adds a new molecule fragment
        Parameters:
        moleculeIndex - Index of the molecule
        moleculeIndexID - One fragmentation variation of the molecule
      • writeFragments

        public void writeFragments​(java.io.PrintWriter printWriter)
                            throws java.io.IOException
        Writes the Molecules Fragments block
        Parameters:
        printWriter -
        Throws:
        java.io.IOException
      • getFragmentsCount

        public int getFragmentsCount()
        Get the number of fragments
        Returns: