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rcdk (version 2.9.6)

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

2.9.6

License

LGPL

Maintainer

Rajarshi Guha

Last Published

November 1st, 2009

Functions in rcdk (2.9.6)

generate.formula

Generate a cdkFormula object.
get.total.charge

Get the Total Charge for the Molecule
get.properties

Get All Property Values of a Molecule
get.smiles.parser

Get a SMILES Parser
get.total.hydrogen.count

Get the Total Hydrogen Count for a Molecule
get.atoms

Get the atoms from a molecule or bond
Molecule

Operations on molecules
get.mol2formula

Parser a molecule to formula object.
view.table

View 2D Structures With Data
remove.property

Remove A Property From a Molecule
get.desc.names

Get Descriptor Class Names
remove.hydrogens

Remove Hydrogens from a Molecule
eval.atomic.desc

Evaluate an Atomic Descriptor
get.connected.atom

Get the atom connected to an atom in a bond
get.property

Get the Value of a Molecule Property
get.fingerprint

Evaluate Fingerprints
get.formula

Get the formula object from a formula character.
view.molecule.2d

View 2D Structure Diagrams
isvalid.formula

Validate a cdkFormula object.
load.molecules

Load Molecular Structure From Disk
parse.smiles

Parse a SMILES String
get.bonds

Get the bonds from a molecule
do.aromaticity

Perform Aromaticity Detection, atom typing or isotopic configuration
set.charge.formula

Set the charge to a cdkFormula object.
write.molecules

Write Molecules To Disk
set.property

Set A Property On A Molecule
get.atomic.desc.names

Get the names of the available atomic descriptors
get.smiles

Get the SMILES for a Molecule
get.isotopes.pattern

Generate the isotope pattern.
bpdata

Boiling Point Data
eval.desc

Evaluate a Molecular Descriptor
Atoms

Operations on atoms
get.desc.categories

Get Descriptor Class Names
cdkFormula-class

Class cdkFormula, a class for handling molecular formula
get.tpsa

Commonly Used Molecular Descriptors