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Fig. 9 | Journal of Cheminformatics

Fig. 9

From: Fragmentation trees reloaded

Fig. 9

Similarity search performance plots for chemical similarity. Methods “SIRIUS 3” and “SIRIUS2-DP” compare trees via tree alignments [42]. Method “peak counting” uses direct spectral comparison. Method “MACCS” uses fingerprints computed from the structure of the compound. Left similarity search results using leave-one-out evaluation on both datasets. Right similarity search across databases: compounds from GNPS are searched in Agilent, and vice-versa

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