New package rdkitpyr with initial version 0.2.1

Thu, 05 Mar 2026 14:02:00 CDT

Package: rdkitpyr
Title: Task-Oriented Cheminformatics in R Using 'RDKit' via 'Python'
Version: 0.2.1
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
NeedsCompilation: no
Packaged: 2026-03-01 10:22:58 UTC; Andrey
Author: Andrey Samokhin [aut, cre, cph]
Maintainer: Andrey Samokhin <andrey.s.samokhin@gmail.com>
Repository: CRAN
Date/Publication: 2026-03-05 19:30:02 UTC

More information about rdkitpyr at CRAN