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RDKit
Open-source cheminformatics and machine learning.
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Classes | |
struct | Stepper |
Functions | |
RDKIT_SYNTHONSPACESEARCH_EXPORT bool | checkTimeOut (const TimePoint *endTime) |
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< unsigned int > > | combMFromN (unsigned int m, unsigned int n) |
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< unsigned int > > | permMFromN (unsigned int m, unsigned int n) |
RDKIT_SYNTHONSPACESEARCH_EXPORT void | fixAromaticRingSplits (std::vector< std::unique_ptr< ROMol > > &molFrags) |
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< std::unique_ptr< ROMol > > > | splitMolecule (const ROMol &query, unsigned int maxBondSplits, std::uint64_t maxNumFrags, TimePoint *endTime, bool &timedOut) |
RDKIT_SYNTHONSPACESEARCH_EXPORT int | countConnections (const ROMol &frag) |
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< boost::dynamic_bitset<> > | getConnectorPatterns (const std::vector< std::unique_ptr< ROMol > > &fragSet) |
RDKIT_SYNTHONSPACESEARCH_EXPORT boost::dynamic_bitset | getConnectorPattern (const std::vector< std::unique_ptr< ROMol > > &fragSet) |
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< std::unique_ptr< ROMol > > > | getConnectorPermutations (const std::vector< std::unique_ptr< ROMol > > &molFrags, const boost::dynamic_bitset<> &fragConns, const boost::dynamic_bitset<> &reactionConns) |
RDKIT_SYNTHONSPACESEARCH_EXPORT void | expandBitSet (std::vector< boost::dynamic_bitset<> > &bitSets) |
RDKIT_SYNTHONSPACESEARCH_EXPORT void | bitSetsToVectors (const std::vector< boost::dynamic_bitset<> > &bitSets, std::vector< std::vector< size_t > > &outVecs) |
RDKIT_SYNTHONSPACESEARCH_EXPORT void RDKit::SynthonSpaceSearch::details::bitSetsToVectors | ( | const std::vector< boost::dynamic_bitset<> > & | bitSets, |
std::vector< std::vector< size_t > > & | outVecs ) |
RDKIT_SYNTHONSPACESEARCH_EXPORT bool RDKit::SynthonSpaceSearch::details::checkTimeOut | ( | const TimePoint * | endTime | ) |
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< unsigned int > > RDKit::SynthonSpaceSearch::details::combMFromN | ( | unsigned int | m, |
unsigned int | n ) |
RDKIT_SYNTHONSPACESEARCH_EXPORT int RDKit::SynthonSpaceSearch::details::countConnections | ( | const ROMol & | frag | ) |
RDKIT_SYNTHONSPACESEARCH_EXPORT void RDKit::SynthonSpaceSearch::details::expandBitSet | ( | std::vector< boost::dynamic_bitset<> > & | bitSets | ) |
RDKIT_SYNTHONSPACESEARCH_EXPORT void RDKit::SynthonSpaceSearch::details::fixAromaticRingSplits | ( | std::vector< std::unique_ptr< ROMol > > & | molFrags | ) |
RDKIT_SYNTHONSPACESEARCH_EXPORT boost::dynamic_bitset RDKit::SynthonSpaceSearch::details::getConnectorPattern | ( | const std::vector< std::unique_ptr< ROMol > > & | fragSet | ) |
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< boost::dynamic_bitset<> > RDKit::SynthonSpaceSearch::details::getConnectorPatterns | ( | const std::vector< std::unique_ptr< ROMol > > & | fragSet | ) |
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< std::unique_ptr< ROMol > > > RDKit::SynthonSpaceSearch::details::getConnectorPermutations | ( | const std::vector< std::unique_ptr< ROMol > > & | molFrags, |
const boost::dynamic_bitset<> & | fragConns, | ||
const boost::dynamic_bitset<> & | reactionConns ) |
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< unsigned int > > RDKit::SynthonSpaceSearch::details::permMFromN | ( | unsigned int | m, |
unsigned int | n ) |
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< std::unique_ptr< ROMol > > > RDKit::SynthonSpaceSearch::details::splitMolecule | ( | const ROMol & | query, |
unsigned int | maxBondSplits, | ||
std::uint64_t | maxNumFrags, | ||
TimePoint * | endTime, | ||
bool & | timedOut ) |