Package: SOMMD
Title: Self Organising Maps for the Analysis of Molecular Dynamics Data
Version: 0.1.2
Authors@R: c(
    person(given = "Alessandro",
           family = "Pandini",
           role = c("aut", "cph"),
           email = "alessandro.pandini@brunel.ac.uk",
           comment = c(ORCID = "https://orcid.org/0000-0002-4158-233X")),
    person(given = "Stefano",
           family = "Motta",
           role = c("aut", "cre", "cph"),
           email = "stefano.motta@unimib.it",
           comment = c(ORCID = "https://orcid.org/0000-0002-0812-6834")),
    person(given = "Erik",
           family = "Lindahl",
           role = c("ctb"),
           comment = "Author of xdrfile C library"),
    person(given = "David",
           family = "van der Spoel",
           role = c("ctb"),
           comment = "Author of xdrfile C library")) 
Description: 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.
License: GPL-3
Encoding: UTF-8
RoxygenNote: 7.3.2
Depends: R (>= 3.5.0)
Imports: bio3d, kohonen, abind, cluster, methods, igraph
Suggests: testthat (>= 3.0.0)
Config/testthat/edition: 3
NeedsCompilation: yes
Packaged: 2024-10-01 07:52:26 UTC; apandini
Author: Alessandro Pandini [aut, cph] (<https://orcid.org/0000-0002-4158-233X>),
  Stefano Motta [aut, cre, cph] (<https://orcid.org/0000-0002-0812-6834>),
  Erik Lindahl [ctb] (Author of xdrfile C library),
  David van der Spoel [ctb] (Author of xdrfile C library)
Maintainer: Stefano Motta <stefano.motta@unimib.it>
Repository: CRAN
Date/Publication: 2024-10-02 13:50:06 UTC
Built: R 4.6.0; aarch64-apple-darwin23; 2026-04-26 04:54:54 UTC; unix
Archs: SOMMD.so.dSYM
