Class SummaryFragments


  • public class SummaryFragments
    extends java.lang.Object
    • Field Detail

      • TAG_SUM_UNIQUE_FRAGMENTS_UNTIL_MAX

        public static final java.lang.String TAG_SUM_UNIQUE_FRAGMENTS_UNTIL_MAX
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        Constant Field Values
      • TAG_NUM_BONDS_AT_MAXIMUM_FREQ

        public static final java.lang.String TAG_NUM_BONDS_AT_MAXIMUM_FREQ
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        Constant Field Values
      • TAG_NUM_BONDS_AT_MAXIMUM_SLOPE

        public static final java.lang.String TAG_NUM_BONDS_AT_MAXIMUM_SLOPE
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        Constant Field Values
      • TAG_MAXIMUM_SLOPE

        public static final java.lang.String TAG_MAXIMUM_SLOPE
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        Constant Field Values
      • TAG_RATIO_USED_BONDS_UP_TO_MAX_FREQ

        public static final java.lang.String TAG_RATIO_USED_BONDS_UP_TO_MAX_FREQ
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        Constant Field Values
      • TAG_RATIO_NON_SYMMETRIC_ATOMS

        public static final java.lang.String TAG_RATIO_NON_SYMMETRIC_ATOMS
        See Also:
        Constant Field Values
    • Method Detail

      • getAtomsMolecule

        public int getAtomsMolecule()
      • getBondsMolecule

        public int getBondsMolecule()
      • getNumBondsAtMaximumFrequency

        public int getNumBondsAtMaximumFrequency()
      • getMaximumSlope

        public double getMaximumSlope()
      • getNumBondsAtMaxSlope

        public int getNumBondsAtMaxSlope()
      • getRatioUsedBondsUpToMaxFreq

        public double getRatioUsedBondsUpToMaxFreq()
      • getRatioNonSymmetricAtoms

        public double getRatioNonSymmetricAtoms()
      • getSumFragsUntilMaximumFrequency

        public int getSumFragsUntilMaximumFrequency()
      • getComplexityScore

        public double getComplexityScore()
      • getIntegratedAreaWeighted

        public static double getIntegratedAreaWeighted​(int[] arrXBondsInFrag,
                                                       double[] arrY,
                                                       int indexEndInclusively)
        Takes the natural logarithm for each area fraction.
        Parameters:
        arrXBondsInFrag -
        arrY -
        indexEndInclusively -
        Returns:
      • getHeaderTags

        public static java.util.List<java.lang.String> getHeaderTags()