BCUT |
Implements BCUT descriptors.
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BCUTGenerator |
Descriptor generator class for the BCUT descriptor.
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BCUTParameters |
Manages parameters for the BCUT descriptor class.
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CDParameters |
Manages parameters the CustomDescriptor class.
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CFGenerator |
The CFGenerator class generates topological fingerprints
of molecular graphs.
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CFParameters |
Manages fingerprint parameters.
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ChemicalFingerprint |
The ChemicalFingerprint class implements topological fingerprints as a
type of MolecularDescriptor s.
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CustomDescriptor |
The CustomDescriptor class implements a generic molecular
descriptor class which supports third party or use defined descriptors.
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DescriptorGenerator |
Simple class for generating molecular descriptors (fingerprints).
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ECFP |
The ECFP class implements Extended-Connectivity Fingerprints (ECFPs)
as a type of MolecularDescriptor s.
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ECFPFeature |
Class for representing the substructural features of ECFP fingerprints.
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ECFPFeatureLookup |
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ECFPGenerator |
The ECFPGenerator class generates ECFP fingerprints of molecular graphs.
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ECFPParameters |
Manages ECFP fingerprint parameters.
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MDGenerator |
Base class for all kinds of MolecularDescriptor generators.
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MDParameters |
MolecularDescriptor parameter settings.
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Metrics |
The Metrics class implements dissimilarity metrics for
MolecularDescriptors .
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MolecularDescriptor |
Generic definition of molecular descriptors.
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PFGenerator |
The PFGenerator class generates 2-dimensional pharmacophore
fingerprints for molecular graphs.
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PFParameters |
Manages 2D pharmacophore fingerprint parameters.
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PharmacophoreFingerprint |
The PharmacophoreFingerprint class implements 2D pharmacophoric fingerprints.
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ReactionFingerprint |
ReactionFingerprint class.
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RFGenerator |
Generator class for the ReactionFingerprint descriptor.
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RFParameters |
Manages reaction fingerprint parameters.
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ScalarDescriptor |
Base class for all scalar descriptors.
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SDParameters |
Manages ScalarDescriptor parameters.
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ShapeDescriptor |
Shape descriptor implements a 3D alignment based similarity calculation.
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ShapeGenerator |
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ShapeParameters |
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SimilarityCalculator<T> |
Descriptor similarity calculation can be performed using SimilarityCalculator.
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SimilarityCalculatorFactory |
This factory creates a similarity calculator object according to the user defined parameters.
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