Package: wnpp
Owner: Andrius Merkys <[email protected]>
Severity: wishlist
* Package name : r-cran-crystract
Version : 1.0.1
Upstream Author : Don Ngo, Anirudh Prabhu, Julia-Maria Hubner
* URL : https://cran.r-project.org/package=crystract
* License : GPL-3+
Programming Lang: GNU R
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.
Remark: This package is to be maintained with Debian R Packages
Maintainers at
https://salsa.debian.org/r-pkg-team/r-cran-crystract
