Package chemaxon.jchem.descriptors

package chemaxon.jchem.descriptors

Provides classes for virtual screening using Molecular Descriptors.

Class	Description
GenerateMD	Provides a high-level 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.
MDHypothesisGenerator	Hypothesis generator interface.
MDMetricOptimizer	Optimization of metric parameters for dissimilarity based screening.
MDReader	Base class definitions for MDSet input streams.
MDReaderException	Exception definition for all MDReader classes.
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.
MDTableHandler	Class for handling Molecular Descriptor tables.
MDWriter	Base class definitions for MDSet output streams.
MDWriterException	Exception definition for the MDWriter class.