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- Title
quicksom: Self-Organizing Maps on GPUs for clustering of molecular dynamics trajectories.
- Authors
Mallet, Vincent; Nilges, Michael; Bouvier, Guillaume
- 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.
- Subjects
SELF-organizing maps; MOLECULAR clusters; MOLECULAR conformation; ALGORITHMS; GRAPHICS processing units; MOLECULAR dynamics
- Publication
Bioinformatics, 2021, Vol 37, Issue 14/15, p2064
- ISSN
1367-4803
- Publication type
Article
- DOI
10.1093/bioinformatics/btaa925