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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 "rcdk" in publications use:'
type: software
license: LGPL-2.0-only
title: 'rcdk: Interface to the ''CDK'' Libraries'
version: 3.8.2
identifiers:
- type: doi
  value: 10.32614/CRAN.package.rcdk
abstract: Allows the user to access functionality in the 'CDK', a Java framework for
  cheminformatics. This allows the user to load molecules, evaluate fingerprints,
  calculate molecular descriptors and so on. In addition, the 'CDK' API allows the
  user to view structures in 2D.
authors:
- family-names: Guha
  given-names: Rajarshi
  email: rajarshi.guha@gmail.com
  orcid: https://orcid.org/0000-0001-7403-8819
- family-names: Charlop-Powers
  given-names: Zachary
  email: zach.charlop.powers@gmail.com
  orcid: https://orcid.org/0000-0001-8816-4680
preferred-citation:
  type: article
  title: Chemical Informatics Functionality in R
  authors:
  - family-names: Guha
    given-names: Rajarshi
    email: rajarshi.guha@gmail.com
    orcid: https://orcid.org/0000-0001-7403-8819
  journal: Journal of Statistical Software
  issue: '6'
  volume: '18'
  year: '2007'
repository: https://cdk-r.r-universe.dev
repository-code: https://github.com/CDK-R/cdkr
commit: ecb5eaa5dec5a99484ea9846579525eb11c07809
url: https://github.com/CDK-R/cdkr
date-released: '2025-11-30'
contact:
- family-names: Charlop-Powers
  given-names: Zachary
  email: zach.charlop.powers@gmail.com
  orcid: https://orcid.org/0000-0001-8816-4680