RDKit: SynthonSpaceSearch_details.h File Reference

| RDKit Open-source cheminformatics and machine learning.

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SynthonSpaceSearch_details.h File Reference
`#include <chrono>`
`#include <vector>`
`#include <GraphMol/SynthonSpaceSearch/SynthonSpaceHitSet.h>`
`#include <RDGeneral/export.h>`
`#include <DataStructs/ExplicitBitVect.h>`

Go to the source code of this file.

## Classes
struct | RDKit::SynthonSpaceSearch::details::Stepper

## Namespaces
namespace | RDKit
| Std stuff.
namespace | RDKit::SynthonSpaceSearch
namespace | RDKit::SynthonSpaceSearch::details

## Typedefs
using | Clock = std::chrono::steady_clock
using | TimePoint = std::chrono::time_point<Clock>

## Functions
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 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 maxNumFrags, const std::uint64_t maxNumFragSets, const TimePoint *endTime, const int numThreads, bool &timedOut)
RDKIT_SYNTHONSPACESEARCH_EXPORT int | RDKit::SynthonSpaceSearch::details::countConnections (const ROMol &mol)
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< boost::dynamic_bitset<> > | RDKit::SynthonSpaceSearch::details::getConnectorPatterns (const std::vector< std::unique_ptr< ROMol > > &fragSet)
RDKIT_SYNTHONSPACESEARCH_EXPORT boost::dynamic_bitset | RDKit::SynthonSpaceSearch::details::getConnectorPattern (const std::vector< std::unique_ptr< ROMol > > &fragSet)
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< std::vector< std::pair< Atom *, unsigned int > > > > | 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< boost::dynamic_bitset<> > > | RDKit::SynthonSpaceSearch::details::getConnectorPermutations (const std::vector< boost::dynamic_bitset<> > &fragConnPatts, const boost::dynamic_bitset<> &reactionConns)
RDKIT_SYNTHONSPACESEARCH_EXPORT void | RDKit::SynthonSpaceSearch::details::expandBitSet (std::vector< boost::dynamic_bitset<> > &bitSets)
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 std::unique_ptr< ROMol > | RDKit::SynthonSpaceSearch::details::buildConnRegion (const ROMol &mol)
RDKIT_SYNTHONSPACESEARCH_EXPORT bool | RDKit::SynthonSpaceSearch::details::removeQueryAtoms (RWMol &mol)
RDKIT_SYNTHONSPACESEARCH_EXPORT std::string | RDKit::SynthonSpaceSearch::details::buildProductName (const std::string &reactionId, const std::vector< std::string > &fragIds)
RDKIT_SYNTHONSPACESEARCH_EXPORT std::string | RDKit::SynthonSpaceSearch::details::buildProductName (const RDKit::SynthonSpaceSearch::SynthonSpaceHitSet *hitset, const std::vector< size_t > &fragNums)
RDKIT_SYNTHONSPACESEARCH_EXPORT std::unique_ptr< ROMol > | RDKit::SynthonSpaceSearch::details::buildProduct (const std::vector< const ROMol * > &synthons)
RDKIT_SYNTHONSPACESEARCH_EXPORT std::map< std::string, std::vector< ROMol * > > | RDKit::SynthonSpaceSearch::details::mapFragsBySmiles (std::vector< std::vector< std::unique_ptr< ROMol > > > &fragSets, bool &cancelled)
RDKIT_SYNTHONSPACESEARCH_EXPORT unsigned int | RDKit::SynthonSpaceSearch::details::countChiralAtoms (ROMol &mol, unsigned int *numExcDummies=nullptr)

## Typedef Documentation

## ◆ Clock

using Clock = std::chrono::steady_clock

Definition at line 21 of file SynthonSpaceSearch_details.h.

## ◆ TimePoint

using TimePoint = std::chrono::time_point<Clock>

Definition at line 22 of file SynthonSpaceSearch_details.h.