RDKit::SynthonSpaceSearch::details Namespace Reference

Classes
struct	MemoryMappedFileReader
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 std::vector< std::vector< std::unique_ptr< ROMol > > >	splitMolecule (const ROMol &query, unsigned int maxNumFrags, const std::uint64_t maxNumFragSets, const TimePoint *endTime, const int numThreads, bool &timedOut)
RDKIT_SYNTHONSPACESEARCH_EXPORT int	countConnections (const ROMol &mol)
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::vector< std::pair< Atom *, unsigned int > > > >	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<> > >	getConnectorPermutations (const std::vector< boost::dynamic_bitset<> > &fragConnPatts, 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 std::unique_ptr< ROMol >	buildConnRegion (const ROMol &mol)
RDKIT_SYNTHONSPACESEARCH_EXPORT bool	removeQueryAtoms (RWMol &mol)
RDKIT_SYNTHONSPACESEARCH_EXPORT std::string	buildProductName (const std::string &reactionId, const std::vector< std::string > &fragIds)
RDKIT_SYNTHONSPACESEARCH_EXPORT std::string	buildProductName (const RDKit::SynthonSpaceSearch::SynthonSpaceHitSet *hitset, const std::vector< size_t > &fragNums)
RDKIT_SYNTHONSPACESEARCH_EXPORT std::unique_ptr< ROMol >	buildProduct (const std::vector< const ROMol * > &synthons)
RDKIT_SYNTHONSPACESEARCH_EXPORT std::map< std::string, std::vector< ROMol * > >	mapFragsBySmiles (std::vector< std::vector< std::unique_ptr< ROMol > > > &fragSets, bool &cancelled)
RDKIT_SYNTHONSPACESEARCH_EXPORT unsigned int	countChiralAtoms (ROMol &mol, unsigned int *numExcDummies=nullptr)

Function Documentation

bitSetsToVectors()

RDKIT_SYNTHONSPACESEARCH_EXPORT void RDKit::SynthonSpaceSearch::details::bitSetsToVectors	(	const std::vector< boost::dynamic_bitset<> > &	bitSets,
		std::vector< std::vector< size_t > > &	outVecs )

References RDKIT_SYNTHONSPACESEARCH_EXPORT.

buildConnRegion()

RDKIT_SYNTHONSPACESEARCH_EXPORT std::unique_ptr< ROMol > RDKit::SynthonSpaceSearch::details::buildConnRegion

(

const ROMol &

mol

)

References RDKIT_SYNTHONSPACESEARCH_EXPORT.

buildProduct()

RDKIT_SYNTHONSPACESEARCH_EXPORT std::unique_ptr< ROMol > RDKit::SynthonSpaceSearch::details::buildProduct

(

const std::vector< const ROMol * > &

synthons

)

References RDKIT_SYNTHONSPACESEARCH_EXPORT.

buildProductName() [1/2]

RDKIT_SYNTHONSPACESEARCH_EXPORT std::string RDKit::SynthonSpaceSearch::details::buildProductName	(	const RDKit::SynthonSpaceSearch::SynthonSpaceHitSet *	hitset,
		const std::vector< size_t > &	fragNums )

References RDKIT_SYNTHONSPACESEARCH_EXPORT.

buildProductName() [2/2]

RDKIT_SYNTHONSPACESEARCH_EXPORT std::string RDKit::SynthonSpaceSearch::details::buildProductName	(	const std::string &	reactionId,
		const std::vector< std::string > &	fragIds )

References RDKIT_SYNTHONSPACESEARCH_EXPORT.

checkTimeOut()

RDKIT_SYNTHONSPACESEARCH_EXPORT bool RDKit::SynthonSpaceSearch::details::checkTimeOut

(

const TimePoint *

endTime

)

References RDKIT_SYNTHONSPACESEARCH_EXPORT.

combMFromN()

RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< unsigned int > > RDKit::SynthonSpaceSearch::details::combMFromN	(	unsigned int	m,
		unsigned int	n )

References RDKIT_SYNTHONSPACESEARCH_EXPORT.

countChiralAtoms()

RDKIT_SYNTHONSPACESEARCH_EXPORT unsigned int RDKit::SynthonSpaceSearch::details::countChiralAtoms	(	ROMol &	mol,
		unsigned int *	numExcDummies = nullptr )

References RDKIT_SYNTHONSPACESEARCH_EXPORT.

countConnections()

RDKIT_SYNTHONSPACESEARCH_EXPORT int RDKit::SynthonSpaceSearch::details::countConnections

(

const ROMol &

mol

)

References RDKIT_SYNTHONSPACESEARCH_EXPORT.

expandBitSet()

RDKIT_SYNTHONSPACESEARCH_EXPORT void RDKit::SynthonSpaceSearch::details::expandBitSet

(

std::vector< boost::dynamic_bitset<> > &

bitSets

)

References RDKIT_SYNTHONSPACESEARCH_EXPORT.

getConnectorPattern()

RDKIT_SYNTHONSPACESEARCH_EXPORT boost::dynamic_bitset RDKit::SynthonSpaceSearch::details::getConnectorPattern

(

const std::vector< std::unique_ptr< ROMol > > &

fragSet

)

References RDKIT_SYNTHONSPACESEARCH_EXPORT.

getConnectorPatterns()

RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< boost::dynamic_bitset<> > RDKit::SynthonSpaceSearch::details::getConnectorPatterns

(

const std::vector< std::unique_ptr< ROMol > > &

fragSet

)

getConnectorPermutations() [1/2]

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 )

getConnectorPermutations() [2/2]

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 )

References RDKIT_SYNTHONSPACESEARCH_EXPORT.

mapFragsBySmiles()

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 )

permMFromN()

RDKIT_SYNTHONSPACESEARCH_EXPORT std::vector< std::vector< unsigned int > > RDKit::SynthonSpaceSearch::details::permMFromN	(	unsigned int	m,
		unsigned int	n )

References RDKIT_SYNTHONSPACESEARCH_EXPORT.

removeQueryAtoms()

RDKIT_SYNTHONSPACESEARCH_EXPORT bool RDKit::SynthonSpaceSearch::details::removeQueryAtoms

(

RWMol &

mol

)

References RDKIT_SYNTHONSPACESEARCH_EXPORT.

splitMolecule()

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 )