Class UniqueFragmentEstimator
- java.lang.Object
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- com.actelion.research.chem.properties.complexity.UniqueFragmentEstimator
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public class UniqueFragmentEstimator extends java.lang.Object
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Constructor Summary
Constructors Constructor Description UniqueFragmentEstimator()
UniqueFragmentEstimator(int totalCapacity)
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description void
generateFragments()
java.util.List<ListWithIntVec>
get(int size)
Returns list with indices for fragments withsize
atoms.static int
getSizeArrayLIV()
boolean
isCapacityLimitBreakes()
If true not all index combinations where generated.void
set(ExtendedMolecule mol, int nMaximumNumberBonds)
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Constructor Detail
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UniqueFragmentEstimator
public UniqueFragmentEstimator()
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UniqueFragmentEstimator
public UniqueFragmentEstimator(int totalCapacity)
- Parameters:
totalCapacity
- maximum number of unique index combinations. When the limit is exceeded the variablecapacityLimitBreakes
is increased by one.
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Method Detail
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set
public void set(ExtendedMolecule mol, int nMaximumNumberBonds)
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generateFragments
public void generateFragments()
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get
public java.util.List<ListWithIntVec> get(int size)
Returns list with indices for fragments withsize
atoms. The indices are coded as bit lists.- Parameters:
size
-- Returns:
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isCapacityLimitBreakes
public boolean isCapacityLimitBreakes()
If true not all index combinations where generated. Starts with 0 for each new molecule.- Returns:
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getSizeArrayLIV
public static int getSizeArrayLIV()
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