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rcdk (version 2.9.20)

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

2.9.20

License

LGPL

Maintainer

Rajarshi Guha

Last Published

May 8th, 2010

Functions in rcdk (2.9.20)

get.isotopes.pattern

Generate the isotope pattern.
remove.hydrogens

Remove Hydrogens from a Molecule
eval.desc

Evaluate a Molecular Descriptor
get.tpsa

Commonly Used Molecular Descriptors
set.property

Set A Property On A Molecule
load.molecules

Load Molecular Structure From Disk
bpdata

Boiling Point Data
get.fragmenter

Molecule Fragmentation Methods
isvalid.formula

Validate a cdkFormula object.
get.desc.categories

Get Descriptor Class Names
set.charge.formula

Set the charge to a cdkFormula object.
generate.formula

Generate a cdkFormula object.
is.connected

Get the Largest Component in a Disconnected Molecule
get.desc.names

Get Descriptor Class Names
eval.atomic.desc

Evaluate an Atomic Descriptor
get.bonds

Get the bonds from a molecule
view.table

View 2D Structures With Data
cdkFormula-class

Class cdkFormula, a class for handling molecular formula
get.total.hydrogen.count

Get the Total Hydrogen Count for a Molecule
get.fingerprint

Evaluate Fingerprints
matches

Perform Substructure Searching
write.molecules

Write Molecules To Disk
get.connected.atom

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

Get the Value of a Molecule Property
parse.smiles

Parse a SMILES String
get.smiles.parser

Get a SMILES Parser
do.aromaticity

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

Get the names of the available atomic descriptors
get.formula

Get the formula object from a formula character.
get.total.charge

Get the Total Charge for the Molecule
Molecule

Operations on molecules
Atoms

Operations on atoms
get.properties

Get All Property Values of a Molecule
remove.property

Remove A Property From a Molecule
get.atoms

Get the atoms from a molecule or bond
get.mol2formula

Parser a molecule to formula object.
get.smiles

Get the SMILES for a Molecule
view.molecule.2d

View 2D Structure Diagrams