Get connection matrix for a molecule.
get.isotope.pattern.generator
Construct an isotope pattern generator.
Get the Total Hydrogen Count for a Molecule
Generate the isotope pattern.
Get the Largest Component in a Disconnected Molecule
Load Molecular Structures From Disk
Parse a Vector of SMILES Strings
Parser a molecule to formula object.
Commonly Used Molecular Descriptors
Validate a cdkFormula object.
Perform Aromaticity Detection, atom typing or isotopic configuration
Does This Iterator Have A Next Element
Get the Total Charges for the Molecule
Perform Substructure Searching & MCS Detection
Get Descriptor Class Names
Set the charge to a cdkFormula object.
Get Descriptor Class Names
Remove Hydrogens from a Molecule
Remove A Property From a Molecule
Set A Property On A Molecule
Get the bonds from a molecule
Get the formula object from a formula character.
Get the atom connected to an atom in a bond
Generate flag for customizing SMILES generation.
Evaluate Fingerprints
Get the Value of a Molecule Property
Get the SMILES for a Molecule
Get a SMILES Parser
Get All Property Values of a Molecule
View and Copy 2D Structure Diagrams
View 2D Structures With Data
Write Molecules To Disk
Compare isotope patterns.
Generate molecular formulae given a target mass and a set of elements and counts.
Molecule Fragmentation Methods
Boiling Point Data
Get Current CDK Version
Operations on molecules
Class cdkFormula, a class for handling molecular formula
Identify which atoms are stereocenters.
Generate 2D Coordinates from Connectivity Information
Get adjacency matrix for a molecule.
Operations on atoms
Evaluate an Atomic Descriptor
Evaluate a Molecular Descriptor
Obtain the type of stereo element support for atom.
Obtain the stereocenter type for atom.
get.isotope.pattern.similarity
Construct an isotope pattern similarity calculator.
Get the names of the available atomic descriptors
Get the atoms from a molecule or bond