Package chemaxon.descriptors

package chemaxon.descriptors

Provides molecular descriptor generators and QSAR modeling.

Related Packages

Package	Description
chemaxon.descriptors.pharmacophore	Provides classes for pharmacophore point perception, pharmacophore fingerprint generation and dissimilarity calculation.
chemaxon.descriptors.scalars	Provides scalar molecular descriptors (e.g., hydrogen bond donor and acceptor counts).

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.
MDGenerator	Base class for all kinds of MolecularDescriptor generators.
MDGeneratorException	Exception definition for the MolecularDescriptor.generate() interface.
MDParameters	MolecularDescriptor parameter settings.
MDParametersException	MDParametersException reports all kinds of parametrization related failures.
Metrics	The Metrics class implements dissimilarity metrics for MolecularDescriptors.
MetricsType	Enumeration of similarity metric types (Tanimoto, Tversky, Dice, Euclidean, etc.) used for molecular descriptor comparison.
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	Generates ShapeDescriptor data from a molecule using 3D shape analysis.
ShapeParameters	Configuration parameters for shape-based molecular descriptor generation and comparison.
SimilarityCalculator<T>	Descriptor similarity calculation can be performed using SimilarityCalculator.
SimilarityCalculatorFactory	This factory creates a similarity calculator object according to the user defined parameters.
SimilarityException	Exception class for similarity calculator tools.