A path to next-generation reproducibility in cheminformatics

Currently, the submission guidelines for the Journal of Cheminformatics say it will “only publish research or software that is entirely reproducible by third parties.” They go on to specify that being reproducible means that anything essential to the conclusion of the paper be freely accessible and...

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Detalles Bibliográficos
Autor principal: Clark, Robert D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Commentary
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6792229/
https://www.ncbi.nlm.nih.gov/pubmed/33430934
http://dx.doi.org/10.1186/s13321-019-0385-0
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author Clark, Robert D.
author_facet Clark, Robert D.
author_sort Clark, Robert D.
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description Currently, the submission guidelines for the Journal of Cheminformatics say it will “only publish research or software that is entirely reproducible by third parties.” They go on to specify that being reproducible means that anything essential to the conclusion of the paper be freely accessible and states that source code must be provided. I submit that this definition of reproducibility is too narrow—that a cheminformatics method can only truly be replicated by reimplementing it from a detailed, step-by-step high-level description to determine how reliably the algorithm per se does what it is intended to do.
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spelling pubmed-67922292019-10-21 A path to next-generation reproducibility in cheminformatics Clark, Robert D. J Cheminform Commentary Currently, the submission guidelines for the Journal of Cheminformatics say it will “only publish research or software that is entirely reproducible by third parties.” They go on to specify that being reproducible means that anything essential to the conclusion of the paper be freely accessible and states that source code must be provided. I submit that this definition of reproducibility is too narrow—that a cheminformatics method can only truly be replicated by reimplementing it from a detailed, step-by-step high-level description to determine how reliably the algorithm per se does what it is intended to do. Springer International Publishing 2019-10-14 /pmc/articles/PMC6792229/ /pubmed/33430934 http://dx.doi.org/10.1186/s13321-019-0385-0 Text en © 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.
spellingShingle Commentary
Clark, Robert D.
A path to next-generation reproducibility in cheminformatics
title A path to next-generation reproducibility in cheminformatics
title_full A path to next-generation reproducibility in cheminformatics
title_fullStr A path to next-generation reproducibility in cheminformatics
title_full_unstemmed A path to next-generation reproducibility in cheminformatics
title_short A path to next-generation reproducibility in cheminformatics
title_sort path to next-generation reproducibility in cheminformatics
topic Commentary
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6792229/
https://www.ncbi.nlm.nih.gov/pubmed/33430934
http://dx.doi.org/10.1186/s13321-019-0385-0
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