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< ROMolRDKit::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< ROMolRDKit::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)
 

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.