33 #ifndef RD_REACTIONFINGERPRINTS_H
34 #define RD_REACTIONFINGERPRINTS_H
41 class ChemicalReaction;
81 unsigned int nonAgentWeight,
int agentWeight,
83 : includeAgents(includeAgents),
84 bitRatioAgents(bitRatioAgents),
85 nonAgentWeight(nonAgentWeight),
86 agentWeight(agentWeight),
90 bool includeAgents{
false};
91 double bitRatioAgents{0.2};
92 unsigned int nonAgentWeight{10};
94 unsigned int fpSize{2048};
a class for bit vectors that are densely occupied
This is a class for storing and applying general chemical reactions.
a class for efficiently storing sparse vectors of ints
#define RDKIT_CHEMREACTIONS_EXPORT
RDKIT_CHEMREACTIONS_EXPORT SparseIntVect< std::uint32_t > * DifferenceFingerprintChemReaction(const ChemicalReaction &rxn, const ReactionFingerprintParams ¶ms=DefaultDifferenceFPParams)
RDKIT_CHEMREACTIONS_EXPORT const ReactionFingerprintParams DefaultStructuralFPParams
RDKIT_CHEMREACTIONS_EXPORT const ReactionFingerprintParams DefaultDifferenceFPParams
RDKIT_CHEMREACTIONS_EXPORT ExplicitBitVect * StructuralFingerprintChemReaction(const ChemicalReaction &rxn, const ReactionFingerprintParams ¶ms=DefaultStructuralFPParams)
ReactionFingerprintParams()
ReactionFingerprintParams(bool includeAgents, double bitRatioAgents, unsigned int nonAgentWeight, int agentWeight, unsigned int fpSize, FingerprintType fpType)