com.chemaxon.clustering.framework

Class BemisMurckoClustering

java.lang.Object

com.chemaxon.clustering.framework.BemisMurckoClustering

@Beta
 @PublicAPI
public final class BemisMurckoClustering
extends java.lang.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.

Author:

Gabor Imre

Method Summary

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) Initialize with an Iterator of OrderedElements of Molecules.
BemisMurckoClustering	withErrorHandler(java.util.function.Consumer<java.lang.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 Detail

ofMoleculesIterator

public static BemisMurckoClustering ofMoleculesIterator(java.util.Iterator<Molecule> molecules)

Initialize with an Iterator instance.

Parameters:

molecules - Input structures

Returns:

Instance to launch clustering

ofMolecules

public static BemisMurckoClustering ofMolecules(java.lang.Iterable<Molecule> molecules)

Initialize with an Iterable instance.

Parameters:

molecules - Input structures

Returns:

Instance to launch clustering

ofOrderedMoleculesIterator

public static BemisMurckoClustering ofOrderedMoleculesIterator(java.util.Iterator<OrderedElement<Molecule>> molecules)

Initialize with an Iterator of OrderedElements of Molecules.

Parameters:

molecules - Input

Returns:

Instance to launch clustering

withErrorHandler

public BemisMurckoClustering withErrorHandler(java.util.function.Consumer<java.lang.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(SubProgressObserver po)

Launch clustering with progress monitoring.

Parameters:

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

Returns:

Clustering results