CRAN/E | rcdk

rcdk

Interface to the 'CDK' Libraries

Installation

About

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.

Citation rcdk citation info

Key Metrics

Version 3.8.0
Published 2023-06-12 326 days ago
Needs compilation? no
License LGPL-2
License LGPL-2.1
License LGPL-3
CRAN checks rcdk results

Downloads

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Maintainer

Maintainer

Zachary Charlop-Powers

zach.charlop.powers@gmail.com

Authors

Rajarshi Guha

aut / cph

Zachary Charlop-Powers

cre

Emma Schymanski

ctb

Material

NEWS
ChangeLog
Reference manual
Package source

In Views

ChemPhys

Vignettes

Performance Notes
Handling Molecular Formulae
Using the CDK from R

macOS

r-release

arm64

r-oldrel

arm64

r-release

x86_64

r-oldrel

x86_64

Windows

r-devel

x86_64

r-release

x86_64

r-oldrel

x86_64

Old Sources

rcdk archive

Depends

rcdklibs ≥ 2.8

Imports

fingerprint
rJava
methods
png
iterators
itertools

Suggests

xtable
RUnit
knitr
rmarkdown
devtools

Reverse Depends

MetChem

Reverse Imports

DeepPINCS
Rcpi
RMassBank
RxnSim

Reverse Suggests

webchem