SynthonSpaceSearch_details.h File Reference

#include <chrono>
#include <limits>
#include <vector>
#include <GraphMol/DistGeomHelpers/Embedder.h>
#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::shared_ptr< ROMol > > >	RDKit::SynthonSpaceSearch::details::splitMolecule (const ROMol &query, unsigned int maxNumFrags, const std::uint64_t maxNumFragSets, const TimePoint *endTime, const int numThreads, const FragSetUniquifyMode &uniquifyMode, 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::shared_ptr< ROMol > > &fragSet)
RDKIT_SYNTHONSPACESEARCH_EXPORT boost::dynamic_bitset	RDKit::SynthonSpaceSearch::details::getConnectorPattern (const std::vector< std::shared_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 std::string &reactionId, const std::vector< const 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::size_t	RDKit::SynthonSpaceSearch::details::buildProductHash (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::shared_ptr< ROMol > > > &fragSets, bool &cancelled)
RDKIT_SYNTHONSPACESEARCH_EXPORT unsigned int	RDKit::SynthonSpaceSearch::details::countChiralAtoms (ROMol &mol, unsigned int *numExcDummies=nullptr)
RDKIT_SYNTHONSPACESEARCH_EXPORT bool	RDKit::SynthonSpaceSearch::details::hasUnspecifiedStereo (ROMol &mol)
RDKIT_SYNTHONSPACESEARCH_EXPORT void	RDKit::SynthonSpaceSearch::details::pruneShapes (ShapeSet &shapeSet, double simThreshold)
RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::unique_ptr< RWMol > >	RDKit::SynthonSpaceSearch::details::generateIsomerConformers (const ROMol &mol, unsigned int numConformers, bool enumerateStereo, const EnumerateStereoisomers::StereoEnumerationOptions &enumOpts, DGeomHelpers::EmbedParameters &dgParams, UserConfGenerator &userConfGenerator, unsigned int maxStereoCenters=std::numeric_limits< unsigned int >::max())
RDKIT_SYNTHONSPACESEARCH_EXPORT std::unique_ptr< RWMol >	RDKit::SynthonSpaceSearch::details::trimSampleMol (const ROMol &mol, size_t molNum)
RDKIT_SYNTHONSPACESEARCH_EXPORT void	RDKit::SynthonSpaceSearch::details::makeShapesFromMols (std::vector< std::unique_ptr< SampleMolRec > > &sampleMols, DGeomHelpers::EmbedParameters &dgParams, ShapeBuildParams &shapeBuildParams, std::unique_ptr< ProgressBar > &pbar)
RDKIT_SYNTHONSPACESEARCH_EXPORT void	RDKit::SynthonSpaceSearch::details::sortAndUniquifyToTry (std::vector< std::pair< const SynthonSpaceHitSet *, std::vector< size_t > > > &toTry)

Typedef Documentation

Clock

using Clock = std::chrono::steady_clock

Definition at line 23 of file SynthonSpaceSearch_details.h.

TimePoint

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

Definition at line 24 of file SynthonSpaceSearch_details.h.