Class SummaryFragments
- java.lang.Object
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- com.actelion.research.chem.properties.complexity.SummaryFragments
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public class SummaryFragments extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description static java.lang.String
TAG_COMPLEXITY
static java.lang.String
TAG_MAXIMUM_SLOPE
static java.lang.String
TAG_NUM_BONDS_AT_MAXIMUM_FREQ
static java.lang.String
TAG_NUM_BONDS_AT_MAXIMUM_SLOPE
static java.lang.String
TAG_RATIO_NON_SYMMETRIC_ATOMS
static java.lang.String
TAG_RATIO_USED_BONDS_UP_TO_MAX_FREQ
static java.lang.String
TAG_SUM_UNIQUE_FRAGMENTS_UNTIL_MAX
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Constructor Summary
Constructors Constructor Description SummaryFragments(ResultFragmentsStatistic resultFragmentsStatistic)
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description int
getAtomsMolecule()
int
getBondsMolecule()
double
getComplexityScore()
static java.util.List<java.lang.String>
getHeaderTags()
static double
getIntegratedAreaWeighted(int[] arrXBondsInFrag, double[] arrY, int indexEndInclusively)
Takes the natural logarithm for each area fraction.double
getMaximumSlope()
StereoMolecule
getMol()
int
getNumBondsAtMaximumFrequency()
int
getNumBondsAtMaxSlope()
double
getRatioNonSymmetricAtoms()
double
getRatioUsedBondsUpToMaxFreq()
int
getSumFragsUntilMaximumFrequency()
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Field Detail
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TAG_SUM_UNIQUE_FRAGMENTS_UNTIL_MAX
public static final java.lang.String TAG_SUM_UNIQUE_FRAGMENTS_UNTIL_MAX
- See Also:
- Constant Field Values
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TAG_NUM_BONDS_AT_MAXIMUM_FREQ
public static final java.lang.String TAG_NUM_BONDS_AT_MAXIMUM_FREQ
- See Also:
- Constant Field Values
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TAG_NUM_BONDS_AT_MAXIMUM_SLOPE
public static final java.lang.String TAG_NUM_BONDS_AT_MAXIMUM_SLOPE
- See Also:
- Constant Field Values
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TAG_MAXIMUM_SLOPE
public static final java.lang.String TAG_MAXIMUM_SLOPE
- See Also:
- Constant Field Values
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TAG_RATIO_USED_BONDS_UP_TO_MAX_FREQ
public static final java.lang.String TAG_RATIO_USED_BONDS_UP_TO_MAX_FREQ
- See Also:
- Constant Field Values
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TAG_RATIO_NON_SYMMETRIC_ATOMS
public static final java.lang.String TAG_RATIO_NON_SYMMETRIC_ATOMS
- See Also:
- Constant Field Values
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TAG_COMPLEXITY
public static final java.lang.String TAG_COMPLEXITY
- See Also:
- Constant Field Values
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Constructor Detail
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SummaryFragments
public SummaryFragments(ResultFragmentsStatistic resultFragmentsStatistic)
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Method Detail
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getAtomsMolecule
public int getAtomsMolecule()
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getBondsMolecule
public int getBondsMolecule()
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getMol
public StereoMolecule getMol()
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getNumBondsAtMaximumFrequency
public int getNumBondsAtMaximumFrequency()
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getMaximumSlope
public double getMaximumSlope()
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getNumBondsAtMaxSlope
public int getNumBondsAtMaxSlope()
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getRatioUsedBondsUpToMaxFreq
public double getRatioUsedBondsUpToMaxFreq()
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getRatioNonSymmetricAtoms
public double getRatioNonSymmetricAtoms()
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getSumFragsUntilMaximumFrequency
public int getSumFragsUntilMaximumFrequency()
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getComplexityScore
public double getComplexityScore()
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getIntegratedAreaWeighted
public static double getIntegratedAreaWeighted(int[] arrXBondsInFrag, double[] arrY, int indexEndInclusively)
Takes the natural logarithm for each area fraction.- Parameters:
arrXBondsInFrag
-arrY
-indexEndInclusively
-- Returns:
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getHeaderTags
public static java.util.List<java.lang.String> getHeaderTags()
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