RDKit
Open-source cheminformatics and machine learning.
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RDKit::SynthonSpaceSearch::SynthonSpace Member List

This is the complete list of members for RDKit::SynthonSpaceSearch::SynthonSpace, including all inherited members.

addReactionToPool(const std::string &reactionName)RDKit::SynthonSpaceSearch::SynthonSpaceprotected
addSynthonToPool(const std::string &smiles)RDKit::SynthonSpaceSearch::SynthonSpaceprotected
buildSynthonFingerprints(const FingerprintGenerator< std::uint64_t > &fpGen, unsigned int progressBarWidth=0)RDKit::SynthonSpaceSearch::SynthonSpace
buildSynthonShapes(bool &cancelled, ShapeBuildParams &shapeBuildParams)RDKit::SynthonSpaceSearch::SynthonSpace
enumerateToStream(std::ostream &os) constRDKit::SynthonSpaceSearch::SynthonSpace
fingerprintSearch(const ROMol &query, const FingerprintGenerator< std::uint64_t > &fpGen, const SynthonSpaceSearchParams &params=SynthonSpaceSearchParams())RDKit::SynthonSpaceSearch::SynthonSpace
fingerprintSearch(const ROMol &query, const FingerprintGenerator< std::uint64_t > &fpGen, const SearchResultCallback &callback, const SynthonSpaceSearchParams &params=SynthonSpaceSearchParams())RDKit::SynthonSpaceSearch::SynthonSpace
fingerprintSearch(const ROMol &query, const FingerprintGenerator< std::uint64_t > &fpGen, const SynthonSpaceSearchParams &params, std::uint64_t startLine, std::uint64_t finishLine=std::numeric_limits< std::uint64_t >::max())RDKit::SynthonSpaceSearch::SynthonSpace
getFPSize() constRDKit::SynthonSpaceSearch::SynthonSpace
getHasRingFormer() constRDKit::SynthonSpaceSearch::SynthonSpaceinlineprotected
getInputFileName() constRDKit::SynthonSpaceSearch::SynthonSpace
getMaxNumConnectors() constRDKit::SynthonSpaceSearch::SynthonSpaceprotected
getMaxNumSynthons() constRDKit::SynthonSpaceSearch::SynthonSpaceinlineprotected
getNumConformers() constRDKit::SynthonSpaceSearch::SynthonSpaceprotected
getNumProducts() constRDKit::SynthonSpaceSearch::SynthonSpace
getNumReactions() constRDKit::SynthonSpaceSearch::SynthonSpace
getNumSynthons() constRDKit::SynthonSpaceSearch::SynthonSpace
getNumSynthonsWithShapes() constRDKit::SynthonSpaceSearch::SynthonSpace
getPatternFPSize() constRDKit::SynthonSpaceSearch::SynthonSpace
getReaction(std::string reactionName)RDKit::SynthonSpaceSearch::SynthonSpace
getReactionNames() constRDKit::SynthonSpaceSearch::SynthonSpace
getSynthonFingerprintType() constRDKit::SynthonSpaceSearch::SynthonSpaceinline
getSynthonFromPool(const std::string &smiles) constRDKit::SynthonSpaceSearch::SynthonSpaceprotected
hasAddAndSubstractFingerprints() constRDKit::SynthonSpaceSearch::SynthonSpaceprotected
hasFingerprints() constRDKit::SynthonSpaceSearch::SynthonSpaceprotected
operator=(const SynthonSpace &other)=deleteRDKit::SynthonSpaceSearch::SynthonSpace
rascalSearch(const ROMol &query, const RascalMCES::RascalOptions &rascalOptions, const SynthonSpaceSearchParams &params=SynthonSpaceSearchParams())RDKit::SynthonSpaceSearch::SynthonSpace
rascalSearch(const ROMol &query, const RascalMCES::RascalOptions &rascalOptions, const SearchResultCallback &callback, const SynthonSpaceSearchParams &params=SynthonSpaceSearchParams())RDKit::SynthonSpaceSearch::SynthonSpace
rascalSearch(const ROMol &query, const RascalMCES::RascalOptions &rascalOptions, const SynthonSpaceSearchParams &params, std::uint64_t startLine, std::uint64_t finishLine=std::numeric_limits< std::uint64_t >::max())RDKit::SynthonSpaceSearch::SynthonSpace
readDBFile(const std::string &inFilename, int numThreads=1)RDKit::SynthonSpaceSearch::SynthonSpace
readStream(std::istream &is, bool &cancelled)RDKit::SynthonSpaceSearch::SynthonSpace
readTextFile(const std::string &inFilename, bool &cancelled)RDKit::SynthonSpaceSearch::SynthonSpace
reportSynthonUsage(std::ostream &os) constRDKit::SynthonSpaceSearch::SynthonSpace
shapeSearch(const ROMol &query, const SynthonSpaceSearchParams &params=SynthonSpaceSearchParams())RDKit::SynthonSpaceSearch::SynthonSpace
shapeSearch(const ROMol &query, const SearchResultCallback &callback, const SynthonSpaceSearchParams &params=SynthonSpaceSearchParams())RDKit::SynthonSpaceSearch::SynthonSpace
shapeSearch(const ROMol &query, const SynthonSpaceSearchParams &params, std::uint64_t startLine, std::uint64_t finishLine=std::numeric_limits< std::uint64_t >::max())RDKit::SynthonSpaceSearch::SynthonSpace
substructureSearch(const ROMol &query, const SubstructMatchParameters &matchParams=SubstructMatchParameters(), const SynthonSpaceSearchParams &params=SynthonSpaceSearchParams())RDKit::SynthonSpaceSearch::SynthonSpace
substructureSearch(const ROMol &query, const SearchResultCallback &callback, const SubstructMatchParameters &matchParams=SubstructMatchParameters(), const SynthonSpaceSearchParams &params=SynthonSpaceSearchParams())RDKit::SynthonSpaceSearch::SynthonSpace
substructureSearch(const GeneralizedSubstruct::ExtendedQueryMol &query, const SubstructMatchParameters &matchParams=SubstructMatchParameters(), const SynthonSpaceSearchParams &params=SynthonSpaceSearchParams())RDKit::SynthonSpaceSearch::SynthonSpace
substructureSearch(const ROMol &query, const SubstructMatchParameters &matchParams, const SynthonSpaceSearchParams &params, std::uint64_t startLine, std::uint64_t finishLine=std::numeric_limits< std::uint64_t >::max())RDKit::SynthonSpaceSearch::SynthonSpace
substructureSearch(const GeneralizedSubstruct::ExtendedQueryMol &query, const SubstructMatchParameters &matchParams, const SynthonSpaceSearchParams &params, std::uint64_t startLine, std::uint64_t finishLine=std::numeric_limits< std::uint64_t >::max())RDKit::SynthonSpaceSearch::SynthonSpace
summarise(std::ostream &os)RDKit::SynthonSpaceSearch::SynthonSpace
SynthonSet classRDKit::SynthonSpaceSearch::SynthonSpacefriend
SynthonSpace()=defaultRDKit::SynthonSpaceSearch::SynthonSpaceexplicit
SynthonSpace(const SynthonSpace &other)=deleteRDKit::SynthonSpaceSearch::SynthonSpace
SynthonSpaceFingerprintSearcher classRDKit::SynthonSpaceSearch::SynthonSpacefriend
SynthonSpaceRascalSearcher classRDKit::SynthonSpaceSearch::SynthonSpacefriend
SynthonSpaceSearcher classRDKit::SynthonSpaceSearch::SynthonSpacefriend
SynthonSpaceShapeSearcher classRDKit::SynthonSpaceSearch::SynthonSpacefriend
SynthonSpaceSubstructureSearcher classRDKit::SynthonSpaceSearch::SynthonSpacefriend
writeDBFile(const std::string &outFilename) constRDKit::SynthonSpaceSearch::SynthonSpace
writeEnumeratedFile(const std::string &outFilename) constRDKit::SynthonSpaceSearch::SynthonSpace
~SynthonSpace()=defaultRDKit::SynthonSpaceSearch::SynthonSpace