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RDKit
Open-source cheminformatics and machine learning.
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#include <SynthonSpace.h>
Public Attributes | |
std::int64_t | maxHits {1000} |
std::uint64_t | maxNumFragSets |
std::int64_t | toTryChunkSize {2500000} |
std::int64_t | hitStart {0} |
bool | randomSample {false} |
int | randomSeed {-1} |
bool | buildHits {true} |
int | numRandomSweeps {10} |
double | similarityCutoff {0.5} |
double | fragSimilarityAdjuster |
double | approxSimilarityAdjuster |
std::uint64_t | timeOut {600} |
int | numThreads = 1 |
Definition at line 57 of file SynthonSpace.h.
double RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::approxSimilarityAdjuster |
Definition at line 102 of file SynthonSpace.h.
Definition at line 83 of file SynthonSpace.h.
double RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::fragSimilarityAdjuster |
Definition at line 94 of file SynthonSpace.h.
std::int64_t RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::hitStart {0} |
Definition at line 76 of file SynthonSpace.h.
std::int64_t RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::maxHits {1000} |
Definition at line 58 of file SynthonSpace.h.
std::uint64_t RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::maxNumFragSets |
Definition at line 60 of file SynthonSpace.h.
int RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::numRandomSweeps {10} |
Definition at line 85 of file SynthonSpace.h.
int RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::numThreads = 1 |
Definition at line 114 of file SynthonSpace.h.
Definition at line 79 of file SynthonSpace.h.
int RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::randomSeed {-1} |
Definition at line 81 of file SynthonSpace.h.
double RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::similarityCutoff {0.5} |
Definition at line 89 of file SynthonSpace.h.
std::uint64_t RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::timeOut {600} |
Definition at line 112 of file SynthonSpace.h.
std::int64_t RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams::toTryChunkSize {2500000} |
Definition at line 67 of file SynthonSpace.h.