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rcdk  

Interface to the 'CDK' Libraries
View on CRAN: Click here


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

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

Install by package version:
library("remotes")
install_version("rcdk", "3.8.2")



Attach the package and use:
library("rcdk")
Maintained by
Zachary Charlop-Powers
[Scholar Profile | Author Map]
All associated links for this package
First Published: 2006-10-04
Latest Update: 2025-09-03
Description:
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.
How to cite:
Zachary Charlop-Powers (2006). rcdk: Interface to the 'CDK' Libraries. R package version 3.8.2, https://cran.r-project.org/web/packages/rcdk. Accessed 05 Mar. 2026.
Previous versions and publish date:
2.4 (2006-10-04 21:51), 2.5 (2006-11-02 12:52), 2.6.1 (2006-11-29 10:12), 2.7 (2008-02-27 19:03), 2.8.1 (2008-04-08 08:46), 2.8 (2008-04-04 15:05), 2.9.2 (2009-02-25 08:50), 2.9.3 (2009-07-18 18:14), 2.9.4 (2009-08-24 07:42), 2.9.6 (2009-11-01 17:18), 2.9.19 (2010-05-06 15:42), 2.9.20 (2010-05-08 09:06), 2.9.21 (2010-05-10 08:35), 2.9.23 (2010-05-22 08:36), 3.0.1 (2010-09-29 10:01), 3.0.3 (2010-10-12 08:29), 3.0.4 (2010-10-23 09:44), 3.0.5 (2010-11-08 08:33), 3.0 (2010-09-25 18:59), 3.1.1 (2011-06-19 21:22), 3.1.2 (2011-07-23 18:56), 3.1.3 (2011-08-11 08:59), 3.1.4 (2011-11-02 18:26), 3.1.7 (2012-02-27 19:58), 3.1.8.1 (2012-06-20 19:20), 3.1.9 (2012-07-06 14:50), 3.1.20.1 (2012-09-01 20:06), 3.1.21 (2012-11-18 08:23), 3.2.0.2 (2013-03-15 07:35), 3.2.3.2 (2013-10-07 23:58), 3.2.9.1 (2014-08-17 21:54), 3.3.0 (2014-08-31 08:05), 3.3.1 (2014-10-08 04:52), 3.3.2 (2014-10-13 17:32), 3.3.5 (2016-05-16 14:52), 3.3.6 (2016-06-02 08:44), 3.3.8 (2016-11-26 23:39), 3.4.3 (2017-07-21 11:22), 3.4.5 (2017-10-31 17:04), 3.4.7.1 (2018-09-26 07:01), 3.4.7.2 (2019-12-21 12:25), 3.4.7 (2018-04-30 14:53), 3.5.0 (2020-03-11 07:30), 3.6.0 (2021-10-17 22:40), 3.7.0 (2022-09-26 11:10), 3.8.0 (2023-06-12 11:00), 3.8.1 (2023-07-02 00:20)
Other packages that cited rcdk R package
View rcdk citation profile
Other R packages that rcdk depends, imports, suggests or enhances
Complete documentation for rcdk
Functions, R codes and Examples using the rcdk R package
Some associated functions: Atoms . Molecule . bpdata . cdk.version . cdkFormula-class . compare.isotope.pattern . convert.implicit.to.explicit . copy.image.to.clipboard . do.aromaticity . do.isotopes . eval.atomic.desc . eval.desc . generate.2d.coordinates . generate.formula.iter . generate.formula . get.adjacency.matrix . get.alogp . get.atom.count . get.atom.index . get.atomic.desc.names . get.atomic.number . get.atoms . get.bond.order . get.bonds . get.charge . get.chemject.builder . get.connected.atom . get.connected.atoms . get.connection.matrix . get.depictor . get.desc.categories . get.desc.names . get.element.types . get.exact.mass . get.exhaustive.fragments . get.fingerprint . get.formal.charge . get.formula . get.hydrogen.count . get.isotope.pattern.generator . get.isotope.pattern.similarity . get.isotopes.pattern . get.largest.component . get.mcs . get.mol2formula . get.murcko.fragments . get.natural.mass . get.point2d . get.point3d . get.properties . get.property . get.smiles . get.smiles.parser . get.stereo.types . get.stereocenters . get.symbol . get.title . get.total.charge . get.total.formal.charge . get.total.hydrogen.count . get.tpsa . get.volume . get.xlogp . iload.molecules . is.aliphatic . is.aromatic . is.connected . is.in.ring . is.neutral . isvalid.formula . load.molecules . matches . parse.smiles . rcdk-deprecated . remove.hydrogens . remove.property . set.atom.types . set.charge.formula . set.property . set.title . smiles.flavors . view.image.2d . view.molecule.2d . view.table . write.molecules . 
Some associated R codes: atoms.R . bonds.R . datasets.R . deprecated_functions.R . desc.R . fingerprint.R . formula.R . frags.R . io.R . matching.R . matrix.R . molecule.R . props.R . rcdk.R . smiles.R . smsd.R . stereo.R . visual.R .  Full rcdk package functions and examples
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