What it does?

This tool clusters molecules based on the overlap of 3D features as determined by SuCOS.

Clustering uses a clustering threshold that can be set by the user. The default threshold is 0.8.

The original SuCOS code is on GitHub under a MIT license. The SuCOS work is described here.

Input

Molecules such as an SD file dataset in the history.

Output

A series of SD files, one for each cluster containing the molecules in that cluster.