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Oxford University Press, Bioinformatics, 2020

DOI: 10.1093/bioinformatics/btaa925

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Quicksom: Self-Organizing maps on GPUs for clustering of molecular dynamics trajectories

Journal article published in 2020 by Vincent Mallet ORCID, Michael Nilges, Guillaume Bouvier ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Abstract Summary We implemented the Self-Organizing Maps algorithm running efficiently on GPUs, and also provide several clustering methods of the resulting maps. We provide scripts and a use case to cluster macro-molecular conformations generated by molecular dynamics simulations. Availability and implementation The method is available on GitHub and distributed as a pip package.