rcdk - Interface to the CDK Libraries


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Documentation for package ‘rcdk’ version 2.9.6

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bpdata Boiling Point Data
cdkFormula-class Class cdkFormula, a class for handling molecular formula
convert.implicit.to.explicit Operations on molecules
do.aromaticity Perform Aromaticity Detection, atom typing or isotopic configuration
do.isotopes Perform Aromaticity Detection, atom typing or isotopic configuration
do.typing Perform Aromaticity Detection, atom typing or isotopic configuration
eval.atomic.desc Evaluate an Atomic Descriptor
eval.desc Evaluate a Molecular Descriptor
generate.formula Generate a cdkFormula object.
get.alogp Commonly Used Molecular Descriptors
get.atomic.desc.names Get the names of the available atomic descriptors
get.atomic.number Operations on atoms
get.atoms Get the atoms from a molecule or bond
get.bonds Get the bonds from a molecule
get.connected.atom Get the atom connected to an atom in a bond
get.desc.categories Get Descriptor Class Names
get.desc.names Get Descriptor Class Names
get.exact.mass Operations on molecules
get.fingerprint Evaluate Fingerprints
get.formula Get the formula object from a formula character.
get.isotopes.pattern Generate the isotope pattern.
get.mol2formula Parser a molecule to formula object.
get.point2d Operations on atoms
get.point3d Operations on atoms
get.properties Get All Property Values of a Molecule
get.property Get the Value of a Molecule Property
get.smiles Get the SMILES for a Molecule
get.smiles.parser Get a SMILES Parser
get.symbol Operations on atoms
get.total.charge Get the Total Charge for the Molecule
get.total.hydrogen.count Get the Total Hydrogen Count for a Molecule
get.tpsa Commonly Used Molecular Descriptors
get.xlogp Commonly Used Molecular Descriptors
isvalid.formula Validate a cdkFormula object.
load.molecules Load Molecular Structure From Disk
parse.smiles Parse a SMILES String
remove.hydrogens Remove Hydrogens from a Molecule
remove.property Remove A Property From a Molecule
set.charge.formula Set the charge to a cdkFormula object.
set.property Set A Property On A Molecule
show-method Class cdkFormula, a class for handling molecular formula
view.molecule.2d View 2D Structure Diagrams
view.table View 2D Structures With Data
write.molecules Write Molecules To Disk