rcdk - Interface to the CDK Libraries


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Documentation for package `rcdk' version 2.6.1

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draw.molecule Edit a 2D Molecular Structure
eval.desc Evaluate a Molecular Descriptor
get.desc.classnames Get Descriptor Class Names
get.desc.engine Get the Descriptor Engine
get.desc.values Extract Descriptor Values
get.fingerprint Evaluate Fingerprints
get.property Get the Value of a Molecule Property
get.smiles Get the SMILES for a Molecule
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
view.molecule.3d View a 3D Molecular Structure
view.molecule.table View Multiple 3D Structure and Associated Data
write.molecules Write Molecules To Disk