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RDKit
Open-source cheminformatics and machine learning.
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33 #ifndef RD_REACTIONFINGERPRINTS_H
34 #define RD_REACTIONFINGERPRINTS_H
41 class ChemicalReaction;
77 : includeAgents(false),
85 unsigned int nonAgentWeight,
int agentWeight,
87 : includeAgents(includeAgents),
88 bitRatioAgents(bitRatioAgents),
89 nonAgentWeight(nonAgentWeight),
90 agentWeight(agentWeight),
ReactionFingerprintParams()
const RDKIT_CHEMREACTIONS_EXPORT ReactionFingerprintParams DefaultDifferenceFPParams
ReactionFingerprintParams(bool includeAgents, double bitRatioAgents, unsigned int nonAgentWeight, int agentWeight, unsigned int fpSize, FingerprintType fpType)
RDKIT_CHEMREACTIONS_EXPORT SparseIntVect< std::uint32_t > * DifferenceFingerprintChemReaction(const ChemicalReaction &rxn, const ReactionFingerprintParams ¶ms=DefaultDifferenceFPParams)
RDKIT_CHEMREACTIONS_EXPORT ExplicitBitVect * StructuralFingerprintChemReaction(const ChemicalReaction &rxn, const ReactionFingerprintParams ¶ms=DefaultStructuralFPParams)
This is a class for storing and applying general chemical reactions.
unsigned int nonAgentWeight
const RDKIT_CHEMREACTIONS_EXPORT ReactionFingerprintParams DefaultStructuralFPParams
#define RDKIT_CHEMREACTIONS_EXPORT
a class for efficiently storing sparse vectors of ints
a class for bit vectors that are densely occupied