Package com.chemaxon.clustering.framework

Interface FrameworkClusteringResults

@Beta @PublicAPI public interface FrameworkClusteringResults
Results of a framework based clustering.

A framework based clustering result is a composition of a clustering hierarchy (represented by an IDBasedHierarchicClustering) and an association of cluster to structural framework. Leaf IDs (indices) of the hierarchy refer to the input structures while cluster IDs (indices) refer to the frameworks. The framework representation can be implementation dependent (like List of structural framework SMILES or Molecule objects).

Note that this interface can represent the clustering results of Library MCS algorithm which: it is not a pure structural framework based clustering.

Note that the retrieval of the input structures is not a responsibility of this interface. When needed the input structures must be stored independently.

Please note that this class is marked with @Beta annotation, so it can be subject of incompatible changes or removal in later releases.

  • Method Details

    • getFrameworkAsMolecule

      Molecule getFrameworkAsMolecule(int clusterIndex)
      Get framework as Molecule.
      Parameters:
      clusterIndex - Cluster index
      Returns:
      Framework as Molecule object

    • getFrameworkAsSmiles

      String getFrameworkAsSmiles(int clusterIndex)
      Get framework as SMILES.
      Parameters:
      clusterIndex - Cluster index
      Returns:
      Framework as SMILES

    • getFrameworksCount

      int getFrameworksCount()
      Total represented frameworks.
      Returns:
      framworks count.

    • getHierarchy

      IDBasedHierarchicClustering getHierarchy()
      Get clustering hierarchy.

      Cluster representants are set to an arbitrary structure from the cluster.

      Returns:
      Clustering hierarchy

    • getFrameworkAsSmilesFunction

      Function<Integer,String> getFrameworkAsSmilesFunction()
      Delegate getFrameworkAsSmiles(int).
      Returns:
      Function to retrieve frameworks for clusterIds as SMILES Strings.

    • getFrameworkAsMoleculeFunction

      Function<Integer,Molecule> getFrameworkAsMoleculeFunction()
      Delegate getFrameworkAsMolecule(int).
      Returns:
      Function to retrieve frameworks for clusterIds as Molecule objects..