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. 2019 Dec 31;9:20381. doi: 10.1038/s41598-019-56773-5

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© The Author(s) 2019

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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This figure shows the three molecules in each dataset whose RMSD decreased the most and the three whose RMSD increased the most on applying MMFF to the conformations predicted by the neural network. The top row of each subfigure contains the reference molecules, the middle row contains the neural network predictions and the bottom row contains the conformations generated by applying MMFF to the neural network predictions.