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. Author manuscript; available in PMC: 2021 Aug 11.
Published in final edited form as: J Chem Theory Comput. 2020 Jul 6;16(8):5334–5347. doi: 10.1021/acs.jctc.0c00476

Figure 3:

Figure 3:

The root mean square error (RMSE) between the predicted and actual iRMSD for (A): Training set and (B): Test set. (C): The Spearman’s ρ between predicted y(x) and the real iRMSD for the training and test sets.