rcdk: Interface to the 'CDK' Libraries (original) (raw)
Allows the user to access functionality in the 'CDK', a Java framework for chemoinformatics. 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.
| Version: | 3.8.1 | |
|---|---|---|
| Depends: | rcdklibs (≥ 2.8) | |
| Imports: | fingerprint, rJava, methods, png, iterators, itertools | |
| Suggests: | xtable, RUnit, knitr, rmarkdown, devtools | |
| Published: | 2023-07-01 | |
| DOI: | 10.32614/CRAN.package.rcdk | |
| Author: | Rajarshi Guha [aut, cph], Zachary Charlop-Powers [cre], Emma Schymanski [ctb] | |
| Maintainer: | Zachary Charlop-Powers <zach.charlop.powers at gmail.com> | |
| License: | LGPL-2 | LGPL-2.1 | LGPL-3 [expanded from: LGPL] |
| NeedsCompilation: | no | |
| SystemRequirements: | Java (>= 8) | |
| Citation: | rcdk citation info | |
| Materials: | NEWS, | |
| In views: | ChemPhys | |
| CRAN checks: | rcdk results [issues need fixing before 2025-11-15] |
Documentation:
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