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RDKit
Open-source cheminformatics and machine learning.
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Go to the source code of this file.
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) |
ExplicitBitVect * | RDKit::StructuralFingerprintChemReaction (const ChemicalReaction &rxn, const ReactionFingerprintParams ¶ms=DefaultStructuralFPParams) |
SparseIntVect< boost::uint32_t > * | RDKit::DifferenceFingerprintChemReaction (const ChemicalReaction &rxn, const ReactionFingerprintParams ¶ms=DefaultDifferenceFPParams) |