Interface | Description |
---|---|
IDeduceBondOrderTool |
A common interface for tools that deduce bond orders from connectivity
and optionally additional information, like number of implicit or
explicit hydrogens, or hybridization states.
|
ILoggingTool |
Useful for logging messages.
|
IValencyChecker |
A common interface for SaturationChecker and ValencyChecker.
|
Class | Description |
---|---|
AtomicProperties |
Provides atomic property values for descriptor calculations.
|
AtomTypeTools |
AtomTypeTools is a helper class for assigning atom types to an atom.
|
BremserOneSphereHOSECodePredictor | |
CDKHydrogenAdder |
Adds implicit hydrogens based on atom type definitions.
|
CDKUtilities |
Utility class written by Todd Martin, for help in his QSAR descriptors and SMILES
parser.
|
CDKValencyChecker |
Assumes CDK atom types to be detected and adds missing hydrogens based on the
atom typing.
|
DataFeatures |
Class with constants for possible data features defined in the
a Data Feature Ontology.
|
DataFeaturesTool |
Utility that helps determine which data features are present.
|
DeAromatizationTool |
Methods that takes a ring of which all bonds are aromatic, and assigns single
and double bonds.
|
ElementComparator |
Compares elements based on the order commonly used in
molecular formula.
|
FixedSizeStack |
A LIFO queue for result structures.
|
FormatStringBuffer |
A class for formatting output similar to the C printf command.
|
GridGenerator |
Generates a grid of points in 3D space within given boundaries.
|
HOSECodeAnalyser |
Analyses a molecular formula given in String format and builds
an AtomContainer with the Atoms in the molecular formula.
|
HOSECodeGenerator |
Generates HOSE codes .
|
IDCreator |
Class that provides methods to give unique IDs to ChemObjects.
|
IonizationPotentialTool |
This class contains the necessary information to predict ionization
potential energy.
|
LoggingTool |
Useful for logging messages.
|
LoggingToolFactory |
Factory used to instantiate a
ILoggingTool . |
LonePairElectronChecker |
Provides methods for checking whether an atoms lone pair electrons are saturated
with respect to a particular atom type.
|
ProteinBuilderTool |
Class that facilitates building protein structures.
|
SaturationChecker |
Provides methods for checking whether an atoms valences are saturated with
respect to a particular atom type.
|
SmilesValencyChecker |
Small customization of ValencyHybridChecker suggested by Todd Martin
specially tuned for SMILES parsing.
|
StructureResonanceGenerator |
This class try to generate resonance structure for a determinate molecule.
|
SwissArmyKnife |
A set of utilities which did not really fit into any other category
|
SystemOutLoggingTool |
Implementation of the
ILoggingTool interface that sends output to
the System .out channel. |