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. 2017 Jun 15;7:3582. doi: 10.1038/s41598-017-02303-0

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© The Author(s) 2017

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as 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 images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Classification based on chemical-linguistic descriptors. (a) An example showing two organic molecules and their maximal common substructure – such substructures computed over millions of molecule-molecule pairs can be used as chemical-linguistic descriptors, CLDs. (b) Examples of some smaller and larger CLDs used as descriptors to predict reaction yields and times. Dashed lines denote aromatic bonds. (c) Performance of a random forest classifier based on various numbers of CLDs. Even for 5,000 descriptors, the misclassification error is still ca. 40%.