ExhaustiveFragmentGeneratorBonds (OpenChemLib 2021.2.0 API)

java.lang.Object
- com.actelion.research.chem.mcs.ExhaustiveFragmentGeneratorBonds

public class ExhaustiveFragmentGeneratorBonds
extends java.lang.Object

Field Summary

Fields
Modifier and Type Field Description

static long LIMIT_NEIGHBOURS_SINCE_LAST_ADDED

Constructor Summary

Constructors
Constructor Description

ExhaustiveFragmentGeneratorBonds(int bits, int totalMaximumCapacity)

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 with `size` 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)`

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail
- LIMIT_NEIGHBOURS_SINCE_LAST_ADDED
```
public static final long LIMIT_NEIGHBOURS_SINCE_LAST_ADDED
```
  See Also:
  
  Constant Field Values

Constructor Detail
- ExhaustiveFragmentGeneratorBonds
```
public ExhaustiveFragmentGeneratorBonds(int bits,
                                        int totalMaximumCapacity)
```
  Parameters:
  
  bits - maximum fragment size that can be stored as number of bonds.

Method Detail

set

public void set(ExtendedMolecule mol,
                int nMaximumNumberBonds)

generateFragmentsAllBonds

public void generateFragmentsAllBonds()

generateFragmentsForSingleBond

public void generateFragmentsForSingleBond(int indexBond)

getFragments
```
public java.util.List<IBitArray> getFragments(int bonds)
```
Returns list with indices for fragments with size bonds. The indices are coded as bit lists.

Parameters:

bonds -

Returns:

isCapacityLimitBreakes
```
public boolean isCapacityLimitBreakes()
```
If true not all index combinations were generated. Starts with 0 for each new molecule.

Returns:

getSizeArrayLIV
```
public int getSizeArrayLIV()
```

getMaximumCapacityBondsInFragment

public int getMaximumCapacityBondsInFragment()

getMaximumNumberBondsInMolecule

public int getMaximumNumberBondsInMolecule()

isELUSIVE
```
public static boolean isELUSIVE()
```
Returns:

the eLUSIVE

setELUSIVE

public static void setELUSIVE(boolean elusive)

Parameters:: elusive - the ELUSIVE to set