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rdkitpyr: Task-Oriented Cheminformatics in R Using 'RDKit' via 'Python'

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'.

Version: 0.2.1
Depends: R (≥ 3.5.0)
Imports: reticulate, utils
Suggests: testthat (≥ 3.0.0)
Published: 2026-03-05
DOI: 10.32614/CRAN.package.rdkitpyr
Author: Andrey Samokhin ORCID iD [aut, cre, cph]
Maintainer: Andrey Samokhin <andrey.s.samokhin at gmail.com>
BugReports: https://github.com/AndreySamokhin/rdkitpyr/issues
License: MIT + file LICENSE
URL: https://mass-spec.ru/projects/cheminformatics/rdkitpyr/eng/
NeedsCompilation: no
SystemRequirements: Python, NumPy, RDKit (Python)
Materials: README, NEWS
CRAN checks: rdkitpyr results

Documentation:

Reference manual: rdkitpyr.html , rdkitpyr.pdf

Downloads:

Package source: rdkitpyr_0.2.1.tar.gz
Windows binaries: r-devel: rdkitpyr_0.2.1.zip, r-release: rdkitpyr_0.2.1.zip, r-oldrel: rdkitpyr_0.2.1.zip
macOS binaries: r-release (arm64): rdkitpyr_0.2.1.tgz, r-oldrel (arm64): rdkitpyr_0.2.1.tgz, r-release (x86_64): rdkitpyr_0.2.1.tgz, r-oldrel (x86_64): rdkitpyr_0.2.1.tgz

Linking:

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These binaries (installable software) and packages are in development.
They may not be fully stable and should be used with caution. We make no claims about them.
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