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

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Classes

struct  RDKit::ReactionFingerprintParams
 

Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 

Enumerations

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

Functions

const ReactionFingerprintParams RDKit::DefaultStructuralFPParams (true, 0.2, 1, 1, 4096, PatternFP)
 
const ReactionFingerprintParams RDKit::DefaultDifferenceFPParams (true, 0.0, 10, 1, 2048, AtomPairFP)
 
ExplicitBitVectRDKit::StructuralFingerprintChemReaction (const ChemicalReaction &rxn, const ReactionFingerprintParams &params=DefaultStructuralFPParams)
 
SparseIntVect< boost::uint32_t > * RDKit::DifferenceFingerprintChemReaction (const ChemicalReaction &rxn, const ReactionFingerprintParams &params=DefaultDifferenceFPParams)