Package: crystract
Type: Package
Title: Crystallographic Information File (CIF) Data Processing Tools
Version: 1.0.2
Authors@R: c(person(given = "Don", 
                  family = "Ngo", 
                  email = "dngo@carnegiescience.edu", 
                  role = c("aut", "cre"),
                  comment = c(ORCID = "0009-0001-2779-2146")),
           person(given = "Anirudh", 
                  family = "Prabhu", 
                  email = "aprabhu@carnegiescience.edu", 
                  role = c("aut"),
                  comment = c(ORCID = "0000-0002-9921-6084")),
           person(given = "Julia-Maria", 
                  family = "Hubner", 
                  email = "julia-maria.huebner@tu-dresden.de",
                  role = c("aut"),
                  comment = c(ORCID = "0000-0003-2048-6629"))
                  )
Maintainer: Don Ngo <dngo@carnegiescience.edu>
Description: 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.
        Methods are described in: Brunner (1977)
        <doi:10.1107/S0567739477000461>; Hoppe (1979)
        <doi:10.1524/zkri.1979.150.14.23>; O'Keeffe (1979)
        <doi:10.1107/S0567739479001765>; Shannon (1976)
        <doi:10.1107/S0567739476001551>; Pan et al. (2021)
        <doi:10.1021/acs.inorgchem.0c02996>; Pauling (1960,
        ISBN:978-0801403330).
License: GPL (>= 3)
Encoding: UTF-8
Roxygen: list(markdown = TRUE)
RoxygenNote: 7.3.3
Depends: R (>= 3.5.0)
Imports: data.table, dplyr, stringr, future, future.apply, geometry
Suggests: DT, ggplot2, htmlwidgets, knitr, plotly, rmarkdown, testthat
        (>= 3.0.0)
VignetteBuilder: knitr
Config/testthat/edition: 3
LazyData: true
URL: https://prabhulab.github.io/ml-crystals/
Config/pak/sysreqs: libicu-dev
Repository: https://prabhulab.r-universe.dev
Date/Publication: 2026-09-21 16:49:55 UTC
RemoteUrl: https://github.com/prabhulab/ml-crystals
RemoteRef: HEAD
RemoteSha: d5757494b68ca31a43030b26c39a78d753d43a62
RemoteSubdir: packages/crystract
NeedsCompilation: no
Packaged: 2026-10-28 12:40:22 UTC; root
Author: Don Ngo [aut, cre] (ORCID: <https://orcid.org/0009-0001-2779-2146>),
  Anirudh Prabhu [aut] (ORCID: <https://orcid.org/0000-0002-9921-6084>),
  Julia-Maria Hubner [aut] (ORCID:
    <https://orcid.org/0000-0003-2048-6629>)