rcdk - Interface to the CDK Libraries


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Documentation for package ‘rcdk’ version 2.9.2

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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 or Atom Typing
do.typing Perform Aromaticity Detection or Atom Typing
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,cdkFormula-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