Shape Clustering

Uses the OEShapeDatabase to cluster the input database into shape clusters based on a rudimentary clustering algorithm. The output is an OEB file with members of each cluster attached as children to the cluster head molecule.

Note

Conformers from the same molecule may be assigned to two separate clusters. No attempt is made to deal with this problem as the solution is dependent of what the clustering will be used for. This is supposed to just show the feasibility of shape clustering.

Code

prompt> sphereexclusionclustering <database> <clusters.oeb> [shape tanimoto cutoff = 0.75]