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. 2019 Nov 21;11:71. doi: 10.1186/s13321-019-0393-0

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© The Author(s) 2019

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. 1 — Traversal of the molecular graph of Aspirin using three methods: a the canonical ordering of the molecule; b atom order randomization without RDKit restrictions; c Atom order randomization with RDKit restrictions of the same atom ordering as b. Atom ordering is specified with a number ranking from 1 to 13 for each atom and the arrows show the molecular graph traversal process. Notice that the atom ordering is altered in c, prioritizing the sidechains (red arrows) when traversing a ring and preventing SMILES substrings like
c1cc(c(cc1))