RDKit::RascalMCES::RascalResult Class Reference

#include <RascalResult.h>

Public Member Functions
	RascalResult (const RDKit::ROMol &mol1, const RDKit::ROMol &mol2, const std::vector< std::vector< int > > &adjMatrix1, const std::vector< std::vector< int > > &adjMatrix2, const std::vector< unsigned int > &clique, const std::vector< std::pair< int, int > > &vtx_pairs, bool timedOut, bool swapped, double tier1Sim, double tier2Sim, bool ringMatchesRingOnly, bool singleLargestFrag, int minFragSep, bool exactConnectionsMatch=false, const std::string &equivalentAtoms="", bool ignoreBondOrders=false)
	RascalResult (double tier1Sim, double tier2Sim)
	RascalResult (const RascalResult &other)
	RascalResult (RascalResult &&other)=default
	~RascalResult ()=default
RascalResult &	operator= (const RascalResult &other)
RascalResult &	operator= (RascalResult &&other)=default
void	largestFragOnly ()
void	largestFragsOnly (unsigned int numFrags=2)
void	trimSmallFrags (unsigned int minFragSize=3)
std::vector< std::pair< int, int > >	getBondMatches () const
std::vector< std::pair< int, int > >	getAtomMatches () const
int	getNumFrags () const
int	getRingNonRingBondScore () const
int	getAtomMatchScore () const
int	getMaxDeltaAtomAtomDist () const
unsigned int	getLargestFragSize () const
std::string	getSmarts () const
const std::shared_ptr< ROMol >	getMcesMol () const
bool	getTimedOut () const
double	getTier1Sim () const
double	getTier2Sim () const
double	getSimilarity () const

Detailed Description

Definition at line 28 of file RascalResult.h.

Constructor & Destructor Documentation

RascalResult() [1/4]

RDKit::RascalMCES::RascalResult::RascalResult	(	const RDKit::ROMol &	mol1,
		const RDKit::ROMol &	mol2,
		const std::vector< std::vector< int > > &	adjMatrix1,
		const std::vector< std::vector< int > > &	adjMatrix2,
		const std::vector< unsigned int > &	clique,
		const std::vector< std::pair< int, int > > &	vtx_pairs,
		bool	timedOut,
		bool	swapped,
		double	tier1Sim,
		double	tier2Sim,
		bool	ringMatchesRingOnly,
		bool	singleLargestFrag,
		int	minFragSep,
		bool	exactConnectionsMatch = false,
		const std::string &	equivalentAtoms = "",
		bool	ignoreBondOrders = false
	)

RascalResult() [2/4]

RDKit::RascalMCES::RascalResult::RascalResult	(	double	tier1Sim,
		double	tier2Sim
	)

RascalResult() [3/4]

RDKit::RascalMCES::RascalResult::RascalResult

(

const RascalResult &

other

)

RascalResult() [4/4]

RDKit::RascalMCES::RascalResult::RascalResult ( RascalResult &&  other )

default

~RascalResult()

RDKit::RascalMCES::RascalResult::~RascalResult ( )

default

Member Function Documentation

getAtomMatches()

std::vector< std::pair< int, int > > RDKit::RascalMCES::RascalResult::getAtomMatches ( ) const

inline

Definition at line 64 of file RascalResult.h.

getAtomMatchScore()

int RDKit::RascalMCES::RascalResult::getAtomMatchScore

(

)

const

getBondMatches()

std::vector< std::pair< int, int > > RDKit::RascalMCES::RascalResult::getBondMatches ( ) const

inline

Definition at line 60 of file RascalResult.h.

getLargestFragSize()

unsigned int RDKit::RascalMCES::RascalResult::getLargestFragSize

(

)

const

getMaxDeltaAtomAtomDist()

int RDKit::RascalMCES::RascalResult::getMaxDeltaAtomAtomDist

(

)

const

getMcesMol()

const std::shared_ptr< ROMol > RDKit::RascalMCES::RascalResult::getMcesMol

(

)

const

getNumFrags()

int RDKit::RascalMCES::RascalResult::getNumFrags

(

)

const

getRingNonRingBondScore()

int RDKit::RascalMCES::RascalResult::getRingNonRingBondScore

(

)

const

getSimilarity()

double RDKit::RascalMCES::RascalResult::getSimilarity

(

)

const

getSmarts()

std::string RDKit::RascalMCES::RascalResult::getSmarts

(

)

const

getTier1Sim()

double RDKit::RascalMCES::RascalResult::getTier1Sim ( ) const

inline

Definition at line 99 of file RascalResult.h.

getTier2Sim()

double RDKit::RascalMCES::RascalResult::getTier2Sim ( ) const

inline

Definition at line 100 of file RascalResult.h.

getTimedOut()

bool RDKit::RascalMCES::RascalResult::getTimedOut ( ) const

inline

Definition at line 97 of file RascalResult.h.

largestFragOnly()

void RDKit::RascalMCES::RascalResult::largestFragOnly

(

)

largestFragsOnly()

void RDKit::RascalMCES::RascalResult::largestFragsOnly

(

unsigned int

numFrags = 2

)

operator=() [1/2]

RascalResult & RDKit::RascalMCES::RascalResult::operator=

(

const RascalResult &

other

)

operator=() [2/2]

RascalResult & RDKit::RascalMCES::RascalResult::operator= ( RascalResult &&  other )

default

trimSmallFrags()

void RDKit::RascalMCES::RascalResult::trimSmallFrags

(

unsigned int

minFragSize = 3

)

---

The documentation for this class was generated from the following file:

• RascalResult.h