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
Config/pak/sysreqs: libpng-dev python3
Repository: https://andreysamokhin.r-universe.dev
Date/Publication: 2026-03-06 16:48:37 UTC
RemoteUrl: https://github.com/andreysamokhin/rdkitpyr
RemoteRef: HEAD
RemoteSha: 498dd846bd722ada84beeb9a86246177d148c7a2
NeedsCompilation: no
Packaged: 2026-10-10 14:41:59 UTC; root
Author: Andrey Samokhin [aut, cre, cph] (ORCID:
    <https://orcid.org/0000-0003-0223-6087>)
Maintainer: Andrey Samokhin <andrey.s.samokhin@gmail.com>