chemaxon.clustering.adapter

Class LegacyLibraryMcsAdapter

java.lang.Object

chemaxon.clustering.adapter.LegacyLibraryMcsAdapter

@PublicAPI
 @Beta
public final class LegacyLibraryMcsAdapter
extends java.lang.Object

API adapter to use LibraryMCS clustering with the new clustering API. Please note that this class is marked with the Beta annotation. This class might be changed or completely removed in any of the subsequent releases.

Author:

Gabor Imre

Method Summary

Modifier and Type	Method and Description
static FrameworkClusteringResults	cluster(LegacyLibraryMcsParameters parameters, java.util.Iterator<Molecule> molecules) Launch clustering.
static LegacyLibraryMcsParameters	defaultParameters() Create default clustering parameters.

Methods inherited from class java.lang.Object

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

Method Detail

defaultParameters

public static LegacyLibraryMcsParameters defaultParameters()

Create default clustering parameters.

Returns:

Default clustering parameters.

cluster

public static FrameworkClusteringResults cluster(LegacyLibraryMcsParameters parameters,
                                                 java.util.Iterator<Molecule> molecules)

Launch clustering.

Parameters:

parameters - Parameters for the underlying LibraryMCS clustering

molecules - Input molecules. Please note that the input molecules will be altered during clustering: they will be aromatized using MoleculeGraph.aromatize() and additional properties (structure index) will be stored.

Returns:

Clustering results. Please note that the retrieval of the original input structures is not a responsibility of the returned results object.