Fig. 2

Execution of the evaluation framework on a set of molecules. Required input is: a list of the molecules with the corresponding taxa labels at a chosen taxonomy rank of a curated taxonomy (1); a CSV file with the distances between all pairs of molecules in the set, computed with a selected comparison method (2). Agglomerative clustering is applied using the given distances to generate a number of clusters equal to the number of different input taxa labels. The result is a list of molecules with assigned cluster labels (3). Metrics to evaluate how well the generated cluster labels match the original ones are computed and outputted (4)