Galaxy | Tool Preview

Cluster ligands using SuCOS (version 2020.03.4+galaxy0)
Input in SDF format.

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.


Molecules such as an SD file dataset in the history.


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