| 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 MolecularDescriptors.
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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 MolecularDescriptors.
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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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