Package chemaxon.clustering

Class NearestNeighbors

java.lang.Object
chemaxon.clustering.Common
chemaxon.clustering.NearestNeighbors
Direct Known Subclasses:
JarvisPatrick
@PublicApi public class NearestNeighbors extends Common
Compares two sets of objects (like compound libraries) using diversity and dissimilarity calculations.
This class can be used from command-line or from the API.
  • Comparing all individual compounds of a set with a library.
  • Comparing two libraries.
  • Library self-dissimilarity test: comparing all individual compounds of a set with the rest of the compounds.

An example for running NearestNeighbours: 


 ConnectionHandler ch;
 String selectString;
 ...
 NearestNeighbors nn=new NearestNeighbors();
 nn.setInput(ch, selectString);
 nn.setOutput(System.out);
 nn.setDimensions(0);
 nn.setFpSize(0);
 nn.setIdGeneration(true);
 nn.setThreshold(0.1f);
 nn.run();

Since:
JChem 1.6.2

  • Constructor Details

    • NearestNeighbors

      public NearestNeighbors()

  • Method Details