What it does

This tool determines the shape and feature overlap of docked ligand poses compared to a reference molecule, usually a known ligand. The RDKit FeatureMap functionality is used to do the scoring.

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 from the history.

Output

The same SD file with a "SuCOS_Score" property added. A score of 1.0 infers a perfect overlap, a score of 0.0 no overlap. A rule of thumb is that poses with a score greater than 0.5 can be be considered "useful".