Man pages for rcdk
Interface to the 'CDK' Libraries

atomcontainerOperations on molecules
atomsOperations on atoms
bpdataBoiling Point Data
cdkFormula-classClass cdkFormula, a class for handling molecular formula
cdkversionGet Current CDK Version
compare.isotope.patternCompare isotope patterns.
evalatomicdescEvaluate an Atomic Descriptor
evaldescEvaluate a Molecular Descriptor
fragsMolecule Fragmentation Methods
generateformulaGenerate molecular formulae given a target mass and a set of...
get2dcoordsGenerate 2D Coordinates from Connectivity Information
get.adjacency.matrixGet adjacency matrix for a molecule.
getatomdescnamesGet the names of the available atomic descriptors
getatomsGet the atoms from a molecule or bond
getbondsGet the bonds from a molecule
getconatomGet the atom connected to an atom in a bond
get.connection.matrixGet connection matrix for a molecule.
getdesccatGet Descriptor Class Names
getdescnamesGet Descriptor Class Names
getformulaGet the formula object from a formula character.
getfpEvaluate Fingerprints
gethcountGet the Total Hydrogen Count for a Molecule
getisotopepatternGenerate the isotope pattern.
get.isotope.pattern.generatorConstruct an isotope pattern generator.
get.isotope.pattern.similarityConstruct an isotope pattern similarity calculator.
getlargestcompGet the Largest Component in a Disconnected Molecule
getmol2formulaParser a molecule to formula object.
getpropertyGet the Value of a Molecule Property
getpropsGet All Property Values of a Molecule
getsmilesGet the SMILES for a Molecule
getsmilesparserGet a SMILES Parser
gettotalchargeGet the Total Charges for the Molecule
hasNextDoes This Iterator Have A Next Element
isvalidformulaValidate a cdkFormula object.
loadmolLoad Molecular Structures From Disk
matchPerform Substructure Searching & MCS Detection
opsPerform Aromaticity Detection, atom typing or isotopic...
parsesmilesParse a Vector of SMILES Strings
propsCommonly Used Molecular Descriptors
removehydrogensRemove Hydrogens from a Molecule
removepropertyRemove A Property From a Molecule
setchargeformulaSet the charge to a cdkFormula object.
setpropertySet A Property On A Molecule
smiles.flavorsGenerate flag for customizing SMILES generation.
viewmol2dView and Copy 2D Structure Diagrams
viewtableView 2D Structures With Data
writemolsWrite Molecules To Disk
rcdk documentation built on Nov. 17, 2017, 6:17 a.m.