Figure 5.

Top candidates for Naringenin against PubChem. The 9 top ranked compounds where the correct solution (CID 932) is reported at (tied) rank 8. Two clusters of structures (green and blue) are identical apart from their stereochemistry, the remaining three structures (yellow) that explain all six tandem MS peaks have a Tanimoto similarity < 0.95. After clustering with a similarity ≥ 0.95 the stereoisomers are collapsed into one cluster, resulting in a cluster rank 5 for the correct solution.