Learn R Programming
⚠️There's a newer version (3.8.2) of this package.Take me there.

rcdk (version 2.9.3)

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.

Copy Link

Version

Install

install.packages('rcdk')

Monthly Downloads

2,414

Version

2.9.3

License

LGPL

Maintainer

Rajarshi Guha

Last Published

July 18th, 2009

Functions in rcdk (2.9.3)

remove.property

Remove A Property From a Molecule
eval.desc

Evaluate a Molecular Descriptor
remove.hydrogens

Remove Hydrogens from a Molecule
parse.smiles

Parse a SMILES String
isvalid.formula

Validate a cdkFormula object.
view.molecule.2d

View 2D Structure Diagrams
get.fingerprint

Evaluate Fingerprints
get.tpsa

Commonly Used Molecular Descriptors
view.table

View 2D Structures With Data
get.property

Get the Value of a Molecule Property
get.properties

Get All Property Values of a Molecule
set.property

Set A Property On A Molecule
Atoms

Operations on atoms
get.smiles

Get the SMILES for a Molecule
get.connected.atom

Get the atom connected to an atom in a bond
eval.atomic.desc

Evaluate an Atomic Descriptor
get.bonds

Get the bonds from a molecule
get.smiles.parser

Get a SMILES Parser
get.formula

Get the formula object from a formula character.
set.charge.formula

Set the charge to a cdkFormula object.
get.total.charge

Get the Total Charge for the Molecule
bpdata

Boiling Point Data
write.molecules

Write Molecules To Disk
get.atomic.desc.names

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

Get the Total Hydrogen Count for a Molecule
get.isotopes.pattern

Generate the isotope pattern.
do.aromaticity

Perform Aromaticity Detection, atom typing or isotopic configuration
get.desc.names

Get Descriptor Class Names
Molecule

Operations on molecules
cdkFormula-class

Class cdkFormula, a class for handling molecular formula
get.mol2formula

Parser a molecule to formula object.
get.desc.categories

Get Descriptor Class Names
generate.formula

Generate a cdkFormula object.
load.molecules

Load Molecular Structure From Disk
get.atoms

Get the atoms from a molecule or bond