@PublicAPI @Beta public final class LegacyLibraryMcsAdapter extends java.lang.Object
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.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.
|
public static LegacyLibraryMcsParameters defaultParameters()
public static FrameworkClusteringResults cluster(LegacyLibraryMcsParameters parameters, java.util.Iterator<Molecule> molecules)
parameters
- Parameters for the underlying LibraryMCS
clusteringmolecules
- 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.