See: Description
Interface | Description |
---|---|
MDHypothesisGenerator |
Hypothesis generator interface.
|
MolecularDescriptorGenerator | Deprecated
5.4
|
Class | Description |
---|---|
BCUT |
Implements BCUT descriptors.
|
BCUTGenerator |
Descriptor generator class for the
BCUT descriptor. |
BCUTParameters |
Manages parameters for the
BCUT descriptor class. |
CDParameters |
Manages parameters the
CustomDescriptor class. |
CFGenerator |
The
CFGenerator class generates topological fingerprints
of molecular graphs. |
CFParameters |
Manages fingerprint parameters.
|
ChemicalFingerprint |
The
ChemicalFingerprint class implements topological fingerprints as a
type of MolecularDescriptor s. |
CustomDescriptor |
The
CustomDescriptor class implements a generic molecular
descriptor class which supports third party or use defined descriptors. |
DescriptorGenerator |
Simple class for generating molecular descriptors (fingerprints).
|
ECFP |
The
ECFP class implements Extended-Connectivity Fingerprints (ECFPs)
as a type of MolecularDescriptor s. |
ECFPFeature |
Class for representing the substructural features of ECFP fingerprints.
|
ECFPFeatureLookup |
Class for retrieving the substructural features of
ECFP fingerprints.
|
ECFPGenerator |
The
ECFPGenerator class generates ECFP fingerprints of molecular graphs. |
ECFPParameters |
Manages ECFP fingerprint parameters.
|
GenerateMD |
GenerateMD provides a high level Application Program Interface
(API) with comprehensive functionality for the generation of various
Molecular Descriptors. |
MDArrayReader |
Reads MolecularDescriptors from an array.
|
MDDBReader |
Class for reading MolecularDescriptors from a database.
|
MDDBWriter |
Class for inserting Molecular Descriptors into database tables.
|
MDFileReader |
Reads
MDSet objects from a text file. |
MDFileWriter |
Writes chemical descriptor sets (
MDSet )s into text files. |
MDGenerator |
Base class for all kinds of
MolecularDescriptor generators. |
MDHitEvaluator |
Retrieves statistical information from a test screen on a set of molecules.
|
MDHypothesisCreator |
Generic definitions for molecular descriptor hypotheses.
|
MDMetricOptimizer |
Optimization of metric parameters for dissimilarity based screening.
|
MDParameters |
MolecularDescriptor parameter settings. |
MDReader |
Base class definitions for
MDSet input streams. |
MDSet |
MDset combines several MolecularDescriptor s into
one entity. |
MDSetParameters |
Parameters settings for
MDSet -s. |
MDSimilarity |
Performs similarity comparisons between MDSets
(see
MDSet (for example set of
chemical fingerprints and/or pharmacophore fingerprints). |
MDSimilarityResultWriter |
Base class for prointing results produced by
MDSimilarity . |
MDWriter |
Base class definitions for
MDSet output streams. |
Metrics |
The
Metrics class implements dissimilarity metrics for
MolecularDescriptors . |
MolecularDescriptor |
Generic definition of molecular descriptors.
|
PFGenerator |
The
PFGenerator class generates 2-dimensional pharmacophore
fingerprints for molecular graphs. |
PFParameters |
Manages 2D pharmacophore fingerprint parameters.
|
PharmacophoreFingerprint |
The
PharmacophoreFingerprint class implements 2D pharmacophoric fingerprints. |
ReactionFingerprint |
ReactionFingerprint class. |
RFGenerator |
Generator class for the
ReactionFingerprint descriptor. |
RFParameters |
Manages reaction fingerprint parameters.
|
ScalarDescriptor |
Base class for all scalar descriptors.
|
SDParameters |
Manages
ScalarDescriptor parameters. |
ShapeDescriptor |
Shape descriptor implements a 3D alignment based similarity calculation.
|
ShapeGenerator | |
ShapeParameters | |
SimilarityCalculator<T> |
Descriptor similarity calculation can be performed using SimilarityCalculator.
|
SimilarityCalculatorFactory |
This factory creates a similarity calculator object according to the user defined parameters.
|
Enum | Description |
---|---|
MetricsType | |
SimilarityCalculatorFactory.Representation |
Exception | Description |
---|---|
MDGeneratorException |
Exception definition for the
MolecularDescriptor.generate()
interface. |
MDParametersException |
MDParametersException reports all kinds of parametrization
related failures. |
MDReaderException |
Exception definition for all
MDReader classes. |
MDWriterException |
Exception definition for the
MDWriter class. |