Package com.chemaxon.clustering.framework

Class BemisMurckoClustering

java.lang.Object

com.chemaxon.clustering.framework.BemisMurckoClustering

@Beta
@PublicApi
public final class BemisMurckoClustering
extends Object

Convenience utilities for using Bemis-Murcko clustering.

Typical use case:

 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.

Method Summary

Modifier and Type	Method	Description
FrameworkClusteringResults	launch()	Launch clustering with no progress monitoring.
FrameworkClusteringResults	launch(ProgressObserver po)	Launch clustering with progress monitoring.
static BemisMurckoClustering	ofMolecules(Iterable<Molecule> molecules)	Initialize with an Iterable instance.
static BemisMurckoClustering	ofMoleculesIterator(Iterator<Molecule> molecules)	Initialize with an Iterator instance.
static BemisMurckoClustering	ofOrderedMoleculesIterator(Iterator<com.chemaxon.clustering.framework.OrderedElement<Molecule>> molecules)	Initialize with an Iterator of OrderedElements of Molecules.
BemisMurckoClustering	withErrorHandler(Consumer<Exception> errorHandler)	Set optional error handler.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Method Details

ofMoleculesIterator

public static BemisMurckoClustering ofMoleculesIterator(Iterator<Molecule> molecules)

Initialize with an Iterator instance.

Parameters:

molecules - Input structures

Returns:

Instance to launch clustering

ofMolecules

public static BemisMurckoClustering ofMolecules(Iterable<Molecule> molecules)

Initialize with an Iterable instance.

Parameters:

molecules - Input structures

Returns:

Instance to launch clustering

ofOrderedMoleculesIterator

public static BemisMurckoClustering ofOrderedMoleculesIterator(Iterator<com.chemaxon.clustering.framework.OrderedElement<Molecule>> molecules)

Initialize with an Iterator of OrderedElements of Molecules.

Parameters:

molecules - Input

Returns:

Instance to launch clustering

withErrorHandler

public BemisMurckoClustering withErrorHandler(Consumer<Exception> errorHandler)

Set optional error handler.

Parameters:

errorHandler - Error handler. Expect errors during framework creation

Returns:

Reference to this instance

launch

public FrameworkClusteringResults launch()

Launch clustering with no progress monitoring.

Returns:

Clustering results

launch

public FrameworkClusteringResults launch(ProgressObserver po)

Launch clustering with progress monitoring.

Parameters:

po - Progress observer. After execution ProgressObserver.close() will be invoked. Method ProgressObserver.switchToDeterminate(long) will not invoked.

Returns:

Clustering results