Sphere Exclusion

Sphere exclusion is a simple, intuitive selection method. Clustering begins by selecting an initial structure, including all structures that meet a defined similarity threshold in the first cluster, and repeating this process until all structures are in clusters. A subsequent clustering is also done as cluster formation is dependent on the initial structure and parameter selection. The structure selection process can be random or directed by some preprocessing of the structures. Clusters are defined by similarity and their number is not predetermined. Sphere exclusion is a method to select subsets; (e.g. diverse subsets). The method is highly dependent on the initial element of the input data.


Minimum expected cluster count
Minimum expected cluster count.
Maximum expected cluster count
Maximum expected cluster count.
Molecular descriptor.
Dissimilarity metric
Dissimilarity metric.
Structure column
The structure column.

Input Ports

Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

Output table that contains cluster indexes.


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