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. 2016 Sep 15;8:47. doi: 10.1186/s13321-016-0161-3

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© The Author(s) 2016

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. 3 — Examples of how biotransformations should be reported. This example shows the atoms defined as reaction centra indicated in blue. Top Hydroxylation of aromatic carbons. Bottom Hydroxylation of aromatic carbons coupled with halogen migration