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. 2023 Mar 4;15:32. doi: 10.1186/s13321-023-00695-y

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© The Author(s) 2023

Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated in a credit line to the data.

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Fig. 5 — Chemical similarity network depicting the structural similarities among the top candidates from GNPS, MassBank, and HMDB (no annotations from SIRIUS are recorded for this feature). The nodes represent a chemical structure (as candidates). The edges represent the Tanimoto similarity score (tn) between the two nodes. The asterisk (*) shows the top-ranking candidate from each source that is present in the network. The network with the most nodes is zoomed in to visualize that G_15 (15th rank candidate from GNPS), H_12 (12th rank candidate from HMDB), M_2, and M_13 (2nd and 13th rank candidates from MassBank) have a structure with a Tanimoto similarity score equal to 1 and hence it is most probable to consider this structure to be annotated to the feature M287R318