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. 2018 Feb 6;10:4. doi: 10.1186/s13321-018-0258-y

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© The Author(s) 2018

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided 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 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.

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Fig. 2 — DetourMatrix algorithm. The chemical structures are split into subgraphs by all articulation points. Then, the detour matrix of each subgraph is calculated. Finally, the detour matrices of subgraphs are merged and other elements are filled