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. 2023 May 4;14:2585. doi: 10.1038/s41467-023-38192-3

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© The Author(s) 2023

Open Access This 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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 1 — a The attribution visualization of compound 1; b The attribution visualization of compound 2; c The attribution of the different functional groups in the whole ESOL dataset. Only the functional groups that appear more than ten times in the dataset are included in Fig. 1. Blue colors represent attributions lower than 0 and the substructure is favorable for hydrophilicity, while orange colors represent attributions higher than 0 and the substructure is unfavorable for hydrophilicity.