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. 2019 Feb 8;11:13. doi: 10.1186/s13321-019-0335-x

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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. 5 — Norine curation. a The curation involves two main steps: (1) Automatic verification and correction of the SMILES in Norine. rBAN validated 249 (97.26%) SMILES and identified seven potential erroneous SMILES. Retrieving the PubChem SMILES from the non-validated entries enabled the correction of the SMILES of Motuporin (NOR00825). The manual inspection of the remaining entries concluded with the confirmation of six wrong SMILES. (2) Automatic addition of SMILES retrieved from PubChem. From the 403 SMILES retrieved from PubChem, 242 were validated using rBAN. The 161 not validated are likely to be false positives due to the ambiguity of the PubChem searches performed. b Enniatin F belongs to the set of non-validated peptides. rBAN failed to validate this peptide due to differences between the molecular and monomeric annotations. The monomeric graph is circular and contains N-Methyl-Isoleucine while the SMILES encodes a linear structure with dehydro-N-Methyl-Isoleucine(1). Additionally, rBAN could not identify what is supposed to be a N-Methyl-Leucine because it misses a hydroxyl group (2)