Provides classes for clustering.
Class Summary Class Description CommonCommon superclass for JKlustor tools. CompareCompares two sets of objects (like compound libraries) using diversity and dissimilarity calculations. JarvisPatrickPerforms variable-length Jarvis-Patrick clustering based on binary fingerprints (bits strings) and/or other data stored in a database table or a file. LibraryMCSThe
LibraryMCSclass computes the maximum common substructure (MCS) of a set of compounds.
NearestNeighborsCompares two sets of objects (like compound libraries) using diversity and dissimilarity calculations. WardUses Ward's minimum variance method for clustering molecules based on molecular fingerprints or other descriptors.