Package chemaxon.descriptors

Classes for virtual screening using Molecular Descriptors.

See:
Description

Interface Summary

MDHypothesisGenerator	Hypothesis generator interface.
MolecularDescriptorGenerator	Interface definition for MolecularDescriptor generators.

Class Summary

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.
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.
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.
OptimizeMetrics	Command line interface for MDMetricOptimizer class.
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.

Package chemaxon.descriptors Description

Classes for virtual screening using Molecular Descriptors.