Package chemaxon.descriptors
Classes for virtual screening using Molecular Descriptors.
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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 theBCUT
descriptor.BCUTParameters Manages parameters for theBCUT
descriptor class.CDParameters Manages parameters theCustomDescriptor
class.CFGenerator TheCFGenerator
class generates topological fingerprints of molecular graphs.CFParameters Manages fingerprint parameters.ChemicalFingerprint TheChemicalFingerprint
class implements topological fingerprints as a type ofMolecularDescriptor
s.CustomDescriptor TheCustomDescriptor
class implements a generic molecular descriptor class which supports third party or use defined descriptors.DescriptorGenerator Simple class for generating molecular descriptors (fingerprints).ECFP TheECFP
class implements Extended-Connectivity Fingerprints (ECFPs) as a type ofMolecularDescriptor
s.ECFPFeature Class for representing the substructural features of ECFP fingerprints.ECFPFeatureLookup Class for retrieving the substructural features of ECFP fingerprints.ECFPGenerator TheECFPGenerator
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 ReadsMDSet
objects from a text file.MDFileWriter Writes chemical descriptor sets (MDSet
)s into text files.MDGenerator Base class for all kinds ofMolecularDescriptor
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 forMDSet
input streams.MDSet MDset
combines severalMolecularDescriptor
s into one entity.MDSetParameters Parameters settings forMDSet
-s.MDSimilarity Performs similarity comparisons between MDSets (seeMDSet
(for example set of chemical fingerprints and/or pharmacophore fingerprints).MDSimilarityResultWriter Base class for prointing results produced byMDSimilarity
.MDWriter Base class definitions forMDSet
output streams.Metrics TheMetrics
class implements dissimilarity metrics forMolecularDescriptors
.MolecularDescriptor Generic definition of molecular descriptors.PFGenerator ThePFGenerator
class generates 2-dimensional pharmacophore fingerprints for molecular graphs.PFParameters Manages 2D pharmacophore fingerprint parameters.PharmacophoreFingerprint ThePharmacophoreFingerprint
class implements 2D pharmacophoric fingerprints.ReactionFingerprint ReactionFingerprint
class.RFGenerator Generator class for theReactionFingerprint
descriptor.RFParameters Manages reaction fingerprint parameters.ScalarDescriptor Base class for all scalar descriptors.SDParameters ManagesScalarDescriptor
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 theMolecularDescriptor.generate()
interface.MDParametersException MDParametersException
reports all kinds of parametrization related failures.MDReaderException Exception definition for allMDReader
classes.MDWriterException Exception definition for theMDWriter
class.