RDKit
Open-source cheminformatics and machine learning.
ReactionFingerprints.h File Reference

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Classes

struct  RDKit::ReactionFingerprintParams
 

Namespaces

 RDKit
 Std stuff.
 

Enumerations

enum  RDKit::FingerprintType {
  RDKit::AtomPairFP = 1, RDKit::TopologicalTorsion, RDKit::MorganFP, RDKit::RDKitFP,
  RDKit::PatternFP
}
 

Functions

RDKIT_CHEMREACTIONS_EXPORT ExplicitBitVectRDKit::StructuralFingerprintChemReaction (const ChemicalReaction &rxn, const ReactionFingerprintParams &params=DefaultStructuralFPParams)
 
RDKIT_CHEMREACTIONS_EXPORT SparseIntVect< std::uint32_t > * RDKit::DifferenceFingerprintChemReaction (const ChemicalReaction &rxn, const ReactionFingerprintParams &params=DefaultDifferenceFPParams)
 

Variables

const RDKIT_CHEMREACTIONS_EXPORT ReactionFingerprintParams RDKit::DefaultStructuralFPParams
 
const RDKIT_CHEMREACTIONS_EXPORT ReactionFingerprintParams RDKit::DefaultDifferenceFPParams