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rdkitpyr  

Task-Oriented Cheminformatics in R Using 'RDKit' via 'Python'
View on CRAN: Click here


Download and install rdkitpyr package within the R console
Install from CRAN:
install.packages("rdkitpyr")

Install from Github:
library("remotes")
install_github("cran/rdkitpyr")

Install by package version:
library("remotes")
install_version("rdkitpyr", "0.2.1")



Attach the package and use:
library("rdkitpyr")
Maintained by
Andrey Samokhin
[Scholar Profile | Author Map]
All associated links for this package
First Published: 2026-03-05
Latest Update: 2026-03-05
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'.
How to cite:
Andrey Samokhin (2026). rdkitpyr: Task-Oriented Cheminformatics in R Using 'RDKit' via 'Python'. R package version 0.2.1, https://cran.r-project.org/web/packages/rdkitpyr. Accessed 04 Oct. 2026.
Previous versions and publish date:
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Complete documentation for rdkitpyr
Functions, R codes and Examples using the rdkitpyr R package
Full rdkitpyr package functions and examples
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