Package com.actelion.research.chem.mcs
Class ExhaustiveFragmentGeneratorBonds
- java.lang.Object
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- com.actelion.research.chem.mcs.ExhaustiveFragmentGeneratorBonds
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public class ExhaustiveFragmentGeneratorBonds extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description static long
LIMIT_NEIGHBOURS_SINCE_LAST_ADDED
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Constructor Summary
Constructors Constructor Description ExhaustiveFragmentGeneratorBonds(int bits, int totalMaximumCapacity)
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description void
generateFragmentsAllBonds()
void
generateFragmentsForSingleBond(int indexBond)
java.util.List<IBitArray>
getFragments(int bonds)
Returns list with indices for fragments withsize
bonds.int
getMaximumCapacityBondsInFragment()
int
getMaximumNumberBondsInMolecule()
int
getSizeArrayLIV()
boolean
isCapacityLimitBreakes()
If true not all index combinations were generated.static boolean
isELUSIVE()
void
set(ExtendedMolecule mol, int nMaximumNumberBonds)
static void
setELUSIVE(boolean elusive)
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Field Detail
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LIMIT_NEIGHBOURS_SINCE_LAST_ADDED
public static final long LIMIT_NEIGHBOURS_SINCE_LAST_ADDED
- See Also:
- Constant Field Values
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Method Detail
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set
public void set(ExtendedMolecule mol, int nMaximumNumberBonds)
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generateFragmentsAllBonds
public void generateFragmentsAllBonds()
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generateFragmentsForSingleBond
public void generateFragmentsForSingleBond(int indexBond)
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getFragments
public java.util.List<IBitArray> getFragments(int bonds)
Returns list with indices for fragments withsize
bonds. The indices are coded as bit lists.- Parameters:
bonds
-- Returns:
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isCapacityLimitBreakes
public boolean isCapacityLimitBreakes()
If true not all index combinations were generated. Starts with 0 for each new molecule.- Returns:
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getSizeArrayLIV
public int getSizeArrayLIV()
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getMaximumCapacityBondsInFragment
public int getMaximumCapacityBondsInFragment()
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getMaximumNumberBondsInMolecule
public int getMaximumNumberBondsInMolecule()
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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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