@Beta @PublicAPI public final class BemisMurckoClustering extends java.lang.Object
final FrameworkClusteringResults clustering = BemisMurckoClustering.ofMolecules(moleculeList).launch();See
FrameworkClusteringResultsSmiImpl
for the result type.
Please note that this class is marked with @Beta annotation, so it can be subject of incompatible changes or removal in later releases.
Modifier and Type | Method and Description |
---|---|
FrameworkClusteringResults |
launch()
Launch clustering with no progress monitoring.
|
FrameworkClusteringResults |
launch(SubProgressObserver po)
Launch clustering with progress monitoring.
|
static BemisMurckoClustering |
ofMolecules(java.lang.Iterable<Molecule> molecules)
Initialize with an
Iterable instance. |
static BemisMurckoClustering |
ofMoleculesIterator(java.util.Iterator<Molecule> molecules)
Initialize with an
Iterator instance. |
static BemisMurckoClustering |
ofOrderedMoleculesIterator(java.util.Iterator<OrderedElement<Molecule>> molecules)
|
BemisMurckoClustering |
withErrorHandler(java.util.function.Consumer<java.lang.Exception> errorHandler)
Set optional error handler.
|
public static BemisMurckoClustering ofMoleculesIterator(java.util.Iterator<Molecule> molecules)
Iterator
instance.molecules
- Input structurespublic static BemisMurckoClustering ofMolecules(java.lang.Iterable<Molecule> molecules)
Iterable
instance.molecules
- Input structurespublic static BemisMurckoClustering ofOrderedMoleculesIterator(java.util.Iterator<OrderedElement<Molecule>> molecules)
molecules
- Inputpublic BemisMurckoClustering withErrorHandler(java.util.function.Consumer<java.lang.Exception> errorHandler)
errorHandler
- Error handler. Expect errors during framework creationthis
instancepublic FrameworkClusteringResults launch()
public FrameworkClusteringResults launch(SubProgressObserver po)
po
- Progress observer. After execution ProgressObserver.done()
will be invoked. Method
ProgressObserver.switchToDeterminate(long)
will not invoked.