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),
RDKIT_CHEMREACTIONS_EXPORT ExplicitBitVect * StructuralFingerprintChemReaction(const ChemicalReaction &rxn, const ReactionFingerprintParams ¶ms=DefaultStructuralFPParams)
RDKIT_CHEMREACTIONS_EXPORT const ReactionFingerprintParams DefaultStructuralFPParams
This is a class for storing and applying general chemical reactions.
ReactionFingerprintParams(bool includeAgents, double bitRatioAgents, unsigned int nonAgentWeight, int agentWeight, unsigned int fpSize, FingerprintType fpType)
unsigned int nonAgentWeight
RDKIT_CHEMREACTIONS_EXPORT SparseIntVect< boost::uint32_t > * DifferenceFingerprintChemReaction(const ChemicalReaction &rxn, const ReactionFingerprintParams ¶ms=DefaultDifferenceFPParams)
#define RDKIT_CHEMREACTIONS_EXPORT
a class for efficiently storing sparse vectors of ints
RDKIT_CHEMREACTIONS_EXPORT const ReactionFingerprintParams DefaultDifferenceFPParams
a class for bit vectors that are densely occupied
ReactionFingerprintParams()