SOMMD: Self Organising Maps for the Analysis of Molecular Dynamics Data
Processes data from Molecular Dynamics simulations using Self Organising Maps. Features include the ability to read different input formats. Trajectories can be analysed to identify groups of important frames. Output visualisation can be generated for maps and pathways. Methodological details can be found in Motta S et al (2022) <doi:10.1021/acs.jctc.1c01163>. I/O functions for xtc format files were implemented using the 'xdrfile' library available under open source license. The relevant information can be found in inst/COPYRIGHT.
| Version: | 0.1.2 |
| Depends: | R (≥ 3.5.0) |
| Imports: | bio3d,kohonen,abind,cluster, methods,igraph |
| Suggests: | testthat (≥ 3.0.0) |
| Published: | 2024-10-02 |
| DOI: | 10.32614/CRAN.package.SOMMD |
| Author: | Alessandro Pandini [aut, cph], Stefano Motta [aut, cre, cph], Erik Lindahl [ctb] (Author of xdrfile C library), David van der Spoel [ctb] (Author of xdrfile C library) |
| Maintainer: | Stefano Motta <stefano.motta at unimib.it> |
| License: | GPL-3 |
| NeedsCompilation: | yes |
| Citation: | SOMMD citation info |
| Materials: | README,NEWS |
| CRAN checks: | SOMMD results |
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