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. 2016 May 4;8:25. doi: 10.1186/s13321-016-0138-2

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© Awale and Reymond. 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. 2 — Color coded 3D-spaces of the DrugBank chemical space obtained by taking snapshots from the webDrugCS website (www.gdb.unibe.ch). The color changes in the range blue → cyan → green → yellow → red → magenta with increasing property value. a MQN 3D-space color coded by ring count, shown with open control panel b SMIfp 3D-space color coded by the number of aromatic carbon atoms. c APfp 3D-space color coded by rotatable bond count. d Sfp 3D-space color coded by the fraction of aromatic atoms. The molecule shown in the viewer window is located in the mouse over pixel, which is marked as a white sphere in the image