rcdk - Interface to the CDK Libraries


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Documentation for package ‘rcdk’ version 2.8.1

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convert.implicit.to.explicit Operations on molecules
eval.desc Evaluate a Molecular Descriptor
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.point3d Operations on atoms
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
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.property Set A Property On A Molecule
view.molecule.2d View 2D Structure Diagrams
write.molecules Write Molecules To Disk