Type: Package
Package: rdkitpyr
Title: Task-Oriented Cheminformatics in R Using 'RDKit' via 'Python'
Version: 0.2.1
Authors@R: person("Andrey", "Samokhin",
                  email = "andrey.s.samokhin@gmail.com",
                  role = c("aut", "cre", "cph"),
                  comment = c(ORCID = "0000-0003-0223-6087"))
Description: A task-oriented R interface to the 'RDKit' <https://www.rdkit.org>
    library through its 'Python' API via 'reticulate'. The package offers
    high-level cheminformatics functionality, including molecule parsing,
    descriptor calculation, and fingerprint generation without replicating the 
    native structure of 'RDKit'.
License: MIT + file LICENSE
URL: https://mass-spec.ru/projects/cheminformatics/rdkitpyr/eng/
BugReports: https://github.com/AndreySamokhin/rdkitpyr/issues
Depends: R (>= 3.5.0)
Imports: reticulate, utils
Suggests: testthat (>= 3.0.0)
SystemRequirements: Python, NumPy, RDKit (Python)
Encoding: UTF-8
LazyData: true
RoxygenNote: 7.3.3
Config/testthat/edition: 3
NeedsCompilation: no
Packaged: 2026-03-01 10:22:58 UTC; Andrey
Author: Andrey Samokhin [aut, cre, cph] (ORCID:
    <https://orcid.org/0000-0003-0223-6087>)
Maintainer: Andrey Samokhin <andrey.s.samokhin@gmail.com>
Repository: CRAN
Date/Publication: 2026-03-05 19:30:02 UTC
Built: R 4.6.0; ; 2026-04-26 01:42:13 UTC; unix
