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Fig. 10 | Journal of Cheminformatics

Fig. 10

From: Fragmentation trees reloaded

Fig. 10

Left histogram of compounds from KEGG that show a particular ratio of hetero atoms except oxygen, and carbon atoms (green); histogram of all decompositions of compound masses from KEGG over the alphabet CHNOPS with mass accuracy 10 ppm (red). We observe that compounds from KEGG [56] have relatively small ratios, whereas this ratio can get arbitrarily large for the decompositions that, in most cases, do not correspond to true molecules. Normalized density of the prior (dashed). Right histogram of the corrected RDBE values from (4) (green); histogram of all decompositions (red); normalized density of the prior (dashed)

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