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. 2024 Nov 28;16:133. doi: 10.1186/s13321-024-00933-x

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© The Author(s) 2024

Open Access This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License, which permits any non-commercial use, sharing, 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 you modified the licensed material. You do not have permission under this licence to share adapted material derived from this article or parts of it. 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-nc-nd/4.0/.

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Fig. 4 — Characteristics of substructures from different datasets and in three types of substructure groups. A The substructures number per molecule in the group graph, the substructure graph of BRICS and HierVAE, from GDB9, GDB10, GDB11, GDB13 and GDB17; B The substructure types in the group graph, the substructure graph of BRICS and HierVAE, from GDB9, GDB10 and GDB11; C The proportion of the substructure with same atoms number to size of the substructure vocabulary from natural products dataset, in the group graph, the substructure graph of BRICS and HierVAE; D The frequency of occurrence of substructures with same atoms number in the natural products dataset, in the group graph, the substructure graph of BRICS and HierVAE [33]. The proportion of the substructure with same atoms number in the substructure vocabulary and the frequency of occurrence of substructures with same atoms number in the dataset are explained in the supporting information