Class ExhaustiveFragmentsStatistics
- java.lang.Object
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- com.actelion.research.chem.properties.complexity.ExhaustiveFragmentsStatistics
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public class ExhaustiveFragmentsStatistics extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description static int
MINLEN_FRAG
static int
TOTAL_CAPACITY
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Constructor Summary
Constructors Constructor Description ExhaustiveFragmentsStatistics(int bits)
ExhaustiveFragmentsStatistics(int bits, int totalCapacity)
ExhaustiveFragmentsStatistics(int bits, int threads, int totalCapacity)
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description ResultFragmentsStatistic
create(StereoMolecule mol, int maxNumBondsFragmentDesired)
Creates a list with ModelExhaustiveStatistics.void
finalize()
static java.util.Comparator<MultipleNonOverlapSolution>
getComparatorCoverage()
java.util.List<java.util.List<ByteVec>>
getLiLiIdCode()
int
getMaximumNumberBondsInMolecule()
boolean
isCapacityLimitBreakes()
static boolean
isELUSIVE()
void
setCollectFragmentIdCodes(boolean collectFragmentIdCodes)
static void
setELUSIVE(boolean elusive)
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Field Detail
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TOTAL_CAPACITY
public static final int TOTAL_CAPACITY
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MINLEN_FRAG
public static final int MINLEN_FRAG
- See Also:
- Constant Field Values
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Constructor Detail
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ExhaustiveFragmentsStatistics
public ExhaustiveFragmentsStatistics(int bits, int threads, int totalCapacity)
- Parameters:
bits
- maximum number of bonds that can be stored in the bit arraysthreads
-totalCapacity
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ExhaustiveFragmentsStatistics
public ExhaustiveFragmentsStatistics(int bits, int totalCapacity)
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ExhaustiveFragmentsStatistics
public ExhaustiveFragmentsStatistics(int bits)
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Method Detail
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create
public ResultFragmentsStatistic create(StereoMolecule mol, int maxNumBondsFragmentDesired)
Creates a list with ModelExhaustiveStatistics. Each object contains the number of fragments and the number of unique fragments for a certain number of atoms (length).- Parameters:
mol
-- Returns:
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isCapacityLimitBreakes
public boolean isCapacityLimitBreakes()
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getLiLiIdCode
public java.util.List<java.util.List<ByteVec>> getLiLiIdCode()
- Returns:
- List of lists with unique IdCodes. The index in the list equals the number of heavy atoms in the fragments.
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finalize
public void finalize() throws java.lang.Throwable
- Overrides:
finalize
in classjava.lang.Object
- Throws:
java.lang.Throwable
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getMaximumNumberBondsInMolecule
public int getMaximumNumberBondsInMolecule()
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setCollectFragmentIdCodes
public void setCollectFragmentIdCodes(boolean collectFragmentIdCodes)
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getComparatorCoverage
public static java.util.Comparator<MultipleNonOverlapSolution> getComparatorCoverage()
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isELUSIVE
public static boolean isELUSIVE()
- Returns:
- the eLUSIVE
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setELUSIVE
public static void setELUSIVE(boolean elusive)
- Parameters:
elusive
- the eLUSIVE to set
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