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. 2017 Mar 9;9:18. doi: 10.1186/s13321-017-0198-y

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© The Author(s) 2017

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 — The KNIME workflow was used to construct Fig. 1 (also included as Additional file 1), including using the RDKit MCS module, and interrogated with the structure of diazepam. The Python code used (see “Methods”) is given as Additional File 2