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rcdk (version 2.7)

rcdk - Interface to the CDK Libraries

Description

This package allows the user to access functionality in the CDK, a Java framework for cheminformatics. 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.

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Version

Install

install.packages('rcdk')

Monthly Downloads

2,414

Version

2.7

License

LGPL

Maintainer

Rajarshi Guha

Last Published

November 30th, 2025

Functions in rcdk (2.7)

set.property

Set A Property On A Molecule
get.desc.names

Get Descriptor Class Names
get.total.charge

Get the Total Charge for the Molecule
write.molecules

Write Molecules To Disk
eval.desc

Evaluate a Molecular Descriptor
get.smiles

Get the SMILES for a Molecule
get.desc.categories

Get Descriptor Class Names
get.property

Get the Value of a Molecule Property
load.molecules

Load Molecular Structure From Disk
remove.property

Remove A Property From a Molecule
get.fingerprint

Evaluate Fingerprints
view.molecule.2d

View 2D Structure Diagrams
parse.smiles

Parse a SMILES String
get.smiles.parser

Get a SMILES Parser
remove.hydrogens

Remove Hydrogens from a Molecule
get.total.hydrogen.count

Get the Total Hydrogen Count for a Molecule