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# CITATION file created with {cffr} R package
# See also: https://docs.ropensci.org/cffr/
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cff-version: 1.2.0
message: 'To cite package "rdkitpyr" in publications use:'
type: software
license: MIT
title: 'rdkitpyr: Task-Oriented Cheminformatics in R Using ''RDKit'' via ''Python'''
version: 0.2.1
doi: 10.32614/CRAN.package.rdkitpyr
abstract: 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'.
authors:
- family-names: Samokhin
  given-names: Andrey
  email: andrey.s.samokhin@gmail.com
  orcid: https://orcid.org/0000-0003-0223-6087
repository: https://andreysamokhin.r-universe.dev
repository-code: https://github.com/AndreySamokhin/rdkitpyr
commit: 498dd846bd722ada84beeb9a86246177d148c7a2
url: https://mass-spec.ru/projects/cheminformatics/rdkitpyr/eng/
date-released: '2026-03-06'
contact:
- family-names: Samokhin
  given-names: Andrey
  email: andrey.s.samokhin@gmail.com
  orcid: https://orcid.org/0000-0003-0223-6087