RDKit::RascalMCES::details Namespace Reference

Classes
struct	ClusNode

Functions
RDKIT_RASCALMCES_EXPORT double	tier1Sim (const RDKit::ROMol &mol1, const RDKit::ROMol &mol2, std::map< int, std::vector< std::pair< int, int > > > &degSeqs1, std::map< int, std::vector< std::pair< int, int > > > &degSeqs2)
RDKIT_RASCALMCES_EXPORT double	tier2Sim (const ROMol &mol1, const ROMol &mol2, const std::map< int, std::vector< std::pair< int, int > > > &degSeqs1, const std::map< int, std::vector< std::pair< int, int > > > &degSeqs2, const std::vector< unsigned int > &bondLabels1, const std::vector< unsigned int > &bondLabels2)
RDKIT_RASCALMCES_EXPORT void	getBondLabels (const RDKit::ROMol &mol1, const RDKit::ROMol &mol2, const RascalOptions &opts, std::vector< unsigned int > &bondLabels1, std::vector< unsigned int > &bondLabels2)
std::vector< std::vector< ClusNode > >	buildProximityGraph (const std::vector< std::shared_ptr< ROMol > > &mols, const RascalClusterOptions &clusOpts)
RDKIT_RASCALMCES_EXPORT bool	resultCompare (const RascalResult &res1, const RascalResult &res2)
RDKIT_RASCALMCES_EXPORT void	extractClique (const std::vector< unsigned int > &clique, const std::vector< std::pair< int, int > > &vtxPairs, bool swapped, std::vector< std::pair< int, int > > &bondMatches)
RDKIT_RASCALMCES_EXPORT void	cleanSmarts (std::string &smarts)
RDKIT_RASCALMCES_EXPORT void	printBondMatches (const RascalResult &res, std::ostream &os)
RDKIT_RASCALMCES_EXPORT void	printAtomMatches (const RascalResult &res, std::ostream &os)
RDKIT_RASCALMCES_EXPORT void	printScores (const RascalResult &res, std::ostream &os)
RDKIT_RASCALMCES_EXPORT double	johnsonSimilarity (const std::vector< std::pair< int, int > > &bondMatches, const std::vector< std::pair< int, int > > &atomMatches, const RDKit::ROMol &mol1, const RDKit::ROMol &mol2)

Function Documentation

buildProximityGraph()

std::vector< std::vector< ClusNode > > RDKit::RascalMCES::details::buildProximityGraph	(	const std::vector< std::shared_ptr< ROMol > > &	mols,
		const RascalClusterOptions &	clusOpts )

cleanSmarts()

RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::cleanSmarts

(

std::string &

smarts

)

extractClique()

RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::extractClique	(	const std::vector< unsigned int > &	clique,
		const std::vector< std::pair< int, int > > &	vtxPairs,
		bool	swapped,
		std::vector< std::pair< int, int > > &	bondMatches )

getBondLabels()

RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::getBondLabels	(	const RDKit::ROMol &	mol1,
		const RDKit::ROMol &	mol2,
		const RascalOptions &	opts,
		std::vector< unsigned int > &	bondLabels1,
		std::vector< unsigned int > &	bondLabels2 )

johnsonSimilarity()

RDKIT_RASCALMCES_EXPORT double RDKit::RascalMCES::details::johnsonSimilarity	(	const std::vector< std::pair< int, int > > &	bondMatches,
		const std::vector< std::pair< int, int > > &	atomMatches,
		const RDKit::ROMol &	mol1,
		const RDKit::ROMol &	mol2 )

printAtomMatches()

RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::printAtomMatches	(	const RascalResult &	res,
		std::ostream &	os )

printBondMatches()

RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::printBondMatches	(	const RascalResult &	res,
		std::ostream &	os )

printScores()

RDKIT_RASCALMCES_EXPORT void RDKit::RascalMCES::details::printScores	(	const RascalResult &	res,
		std::ostream &	os )

resultCompare()

RDKIT_RASCALMCES_EXPORT bool RDKit::RascalMCES::details::resultCompare	(	const RascalResult &	res1,
		const RascalResult &	res2 )

tier1Sim()

RDKIT_RASCALMCES_EXPORT double RDKit::RascalMCES::details::tier1Sim	(	const RDKit::ROMol &	mol1,
		const RDKit::ROMol &	mol2,
		std::map< int, std::vector< std::pair< int, int > > > &	degSeqs1,
		std::map< int, std::vector< std::pair< int, int > > > &	degSeqs2 )

tier2Sim()

RDKIT_RASCALMCES_EXPORT double RDKit::RascalMCES::details::tier2Sim	(	const ROMol &	mol1,
		const ROMol &	mol2,
		const std::map< int, std::vector< std::pair< int, int > > > &	degSeqs1,
		const std::map< int, std::vector< std::pair< int, int > > > &	degSeqs2,
		const std::vector< unsigned int > &	bondLabels1,
		const std::vector< unsigned int > &	bondLabels2 )