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rcdk (version 2.9.4)

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

2.9.4

License

LGPL

Maintainer

Rajarshi Guha

Last Published

August 24th, 2009

Functions in rcdk (2.9.4)

get.smiles.parser

Get a SMILES Parser
get.desc.categories

Get Descriptor Class Names
get.smiles

Get the SMILES for a Molecule
write.molecules

Write Molecules To Disk
get.connected.atom

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

Get All Property Values of a Molecule
get.bonds

Get the bonds from a molecule
Atoms

Operations on atoms
set.property

Set A Property On A Molecule
get.formula

Get the formula object from a formula character.
bpdata

Boiling Point Data
view.table

View 2D Structures With Data
get.atomic.desc.names

Get the names of the available atomic descriptors
get.total.hydrogen.count

Get the Total Hydrogen Count for a Molecule
remove.hydrogens

Remove Hydrogens from a Molecule
generate.formula

Generate a cdkFormula object.
remove.property

Remove A Property From a Molecule
set.charge.formula

Set the charge to a cdkFormula object.
get.mol2formula

Parser a molecule to formula object.
cdkFormula-class

Class cdkFormula, a class for handling molecular formula
do.aromaticity

Perform Aromaticity Detection, atom typing or isotopic configuration
parse.smiles

Parse a SMILES String
eval.atomic.desc

Evaluate an Atomic Descriptor
get.desc.names

Get Descriptor Class Names
get.property

Get the Value of a Molecule Property
Molecule

Operations on molecules
eval.desc

Evaluate a Molecular Descriptor
isvalid.formula

Validate a cdkFormula object.
get.tpsa

Commonly Used Molecular Descriptors
get.isotopes.pattern

Generate the isotope pattern.
get.atoms

Get the atoms from a molecule or bond
get.total.charge

Get the Total Charge for the Molecule
get.fingerprint

Evaluate Fingerprints
load.molecules

Load Molecular Structure From Disk
view.molecule.2d

View 2D Structure Diagrams