Class MMPUniqueFragments


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

      • MMPUniqueFragments

        public MMPUniqueFragments()
    • Method Detail

      • getFragmentAtoms

        public java.lang.Integer getFragmentAtoms​(java.lang.String fragmentID)
        Returns the number of heavy atoms of a fragment
        Parameters:
        fragmentID - idCode of the fragment
        Returns:
        number of heavy atoms
      • fragmentIDToFragment

        public MMPUniqueFragments.MMPUniqueFragment fragmentIDToFragment​(java.lang.String[] fragmentsID)
        Returns a MMPUniqueFragment object from a fragment idCode
        Parameters:
        fragmentsID - idCode of the fragment
        Returns:
        a MMPUniqueFragment object
      • fragmentIDToFragment

        public MMPUniqueFragments.MMPUniqueFragment fragmentIDToFragment​(java.lang.String fragmentID)
        Returns a MMPUniqueFragment object from a fragment idCode
        Parameters:
        fragmentID - idCode of the fragment
        Returns:
        a MMPUniqueFragment object
      • addFragment

        public int addFragment​(java.lang.String fragmentID)
        Adds a new unique fragment to the LinkedHashMap
        Parameters:
        fragmentID - idCode of the fragment
        Returns:
        index of the inserted unique fragment
      • addFragment

        public void addFragment​(java.lang.String fragmentID,
                                MMPUniqueFragments.MMPUniqueFragment mmpFragment)
        Adds a new unique fragment to the LinkedHashMap
        Parameters:
        fragmentID - idCode of the fragment
        mmpFragment - MMPUniqueFragment object
      • addFragment

        public int addFragment​(java.lang.String fragmentID,
                               int fragmentAtoms,
                               java.lang.String[] fragmentFP)
        Adds a new unique fragment to the LinkedHashMap
        Parameters:
        fragmentID - idCode of the whole fragment
        fragmentAtoms - number of heavy atoms of the fragment
        fragmentFP - fragments of size 1-6 rooted at the R-group(s)
        Returns:
        index of the inserted fragment
      • writeUniqueFragments

        public void writeUniqueFragments​(java.io.PrintWriter printWriter)
                                  throws java.io.IOException
        Writes the Unique Fragments block
        Parameters:
        printWriter -
        Throws:
        java.io.IOException
      • getUniqueFragmentsCount

        public int getUniqueFragmentsCount()