They spanned the entire similarity range in each fingerprint, reflecting the fact that the different fingerprints captured different similarity features (Figure /3a/4a). Distances were correlated between ECFP4, ECFP6, MHFP6, MAP4, which all encode circular substructures around atoms (r 2 ~ 0.8, Figure ). AP and MACCS, which both encode atomic features, were weakly correlated with each other and to a lesser extent with circular fingerprints (r 2 ~ 0.5). Finally, MQN and MXFP distances were partly correlated with each other (r 2 ~ 0.5) but not with any other fingerprints, probably because both fingerprints are size-dependent and count similar features in molecules.