Package chemaxon.descriptors

Classes for virtual screening using Molecular Descriptors.

Interface Summary

Interface	Description
MDHypothesisGenerator	Hypothesis generator interface.
MolecularDescriptorGenerator	Deprecated. 5.4

Class Summary

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 MolecularDescriptors.
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 MolecularDescriptors.
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 MolecularDescriptors 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 Summary

Enum	Description
MetricsType
SimilarityCalculatorFactory.Representation

Exception Summary

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.