RDKit::SynthonSpaceSearch::details Namespace Reference

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)

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
	)

checkTimeOut()

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

(

const TimePoint *

endTime

)

combMFromN()

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

countConnections()

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

(

const ROMol &

frag

)

expandBitSet()

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

(

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

bitSets

)

fixAromaticRingSplits()

RDKIT_SYNTHONSPACESEARCH_EXPORT void RDKit::SynthonSpaceSearch::details::fixAromaticRingSplits

(

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

molFrags

)

getConnectorPattern()

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

(

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

fragSet

)

getConnectorPatterns()

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

(

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

fragSet

)

getConnectorPermutations()

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
	)

permMFromN()

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

splitMolecule()

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
	)