31 #ifndef RD_REACTIONFINGERPRINTS_H 32 #define RD_REACTIONFINGERPRINTS_H 39 class ChemicalReaction;
80 includeAgents(includeAgents),
81 bitRatioAgents(bitRatioAgents),
82 nonAgentWeight(nonAgentWeight),
83 agentWeight(agentWeight),
SparseIntVect< boost::uint32_t > * DifferenceFingerprintChemReaction(const ChemicalReaction &rxn, const ReactionFingerprintParams ¶ms=DefaultDifferenceFPParams)
const ReactionFingerprintParams DefaultStructuralFPParams(true, 0.2, 1, 1, 4096, PatternFP)
This is a class for storing and applying general chemical reactions.
const ReactionFingerprintParams DefaultDifferenceFPParams(true, 0.0, 10, 1, 2048, AtomPairFP)
ReactionFingerprintParams(bool includeAgents, double bitRatioAgents, unsigned int nonAgentWeight, int agentWeight, unsigned int fpSize, FingerprintType fpType)
Includes a bunch of functionality for handling Atom and Bond queries.
unsigned int nonAgentWeight
a class for efficiently storing sparse vectors of ints
a class for bit vectors that are densely occupied
ExplicitBitVect * StructuralFingerprintChemReaction(const ChemicalReaction &rxn, const ReactionFingerprintParams ¶ms=DefaultStructuralFPParams)
ReactionFingerprintParams()