Package: r-cran-crystract
Version: 1.0.1-1
Architecture: all
Maintainer: Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Original-Maintainer: Debian R Packages Maintainers <r-pkg-team@alioth-lists.debian.net>
Installed-Size: 1266
Depends: r-api-4.0, r-cran-data.table, r-cran-dplyr, r-cran-stringr, r-cran-future, r-cran-future.apply, r-cran-geometry
Suggests: r-cran-dt, r-cran-ggplot2, r-cran-htmlwidgets, r-cran-knitr, r-cran-plotly, r-cran-rmarkdown, r-cran-testthat (>= 3.0.0)
Section: gnu-r
Priority: optional
Homepage: https://cran.r-project.org/package=crystract
Description: Crystallographic Information File (CIF) Data Processing Tools
 Provides a suite of functions to parse Crystallographic Information
 Files (.cif), extracting essential data such as chemical formulas, unit cell
 parameters, atomic coordinates, and symmetry operations. It also includes
 tools to calculate interatomic distances, identify bonded pairs using various
 algorithms (minimum_distance, brunner_nn_reciprocal, econ_nn, crystal_nn),
 determine nearest neighbor counts, and calculate bond angles. The package is
 designed to facilitate the preparation of crystallographic data for further
 analysis, including machine learning applications in materials science.
