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

2026 Dataset Open access

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Authors: Andrey Samokhin
DOI: 10.32614/cran.package.rdkitpyr
Cited by: 0

Abstract

A task-oriented R interface to the 'RDKit' 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'.

Fields of Study & Subjects

Computational Drug Discovery Methods Data Analysis with R History and advancements in chemistry

Publication details

Publication date
5 March 2026
Language
EN
Document type
Dataset