#include <RingInfo.h>

Public Types
typedef std::vector< int >	MemberType
typedef std::vector< MemberType >	DataType
typedef std::vector< int >	INT_VECT
typedef std::vector< INT_VECT >	VECT_INT_VECT

Public Member Functions
	RingInfo ()
	RingInfo (const RingInfo &other)=default
RingInfo &	operator= (const RingInfo &other)=default
	RingInfo (RingInfo &&other) noexcept=default
RingInfo &	operator= (RingInfo &&other) noexcept=default
bool	isInitialized () const
	checks to see if we've been properly initialized
void	initialize (RDKit::FIND_RING_TYPE ringType=FIND_RING_TYPE_OTHER_OR_UNKNOWN)
	does initialization
RDKit::FIND_RING_TYPE	getRingType () const
void	reset (bool resetRingFamilies=true)
	blows out all current data and de-initializes
bool	isFindFastOrBetter () const
bool	isSssrOrBetter () const
bool	isSymmSssr () const
unsigned int	addRing (const INT_VECT &atomIndices, const INT_VECT &bondIndices)
	adds a ring to our data
void	preallocate (unsigned int numAtoms, unsigned int numBonds)
	pre-allocates some memory to save time later
Atom information
INT_VECT	atomRingSizes (unsigned int idx) const
bool	isAtomInRingOfSize (unsigned int idx, unsigned int size) const
	returns whether or not the atom with index `idx` is in a `size` - ring.
unsigned int	numAtomRings (unsigned int idx) const
	returns the number of rings atom `idx` is involved in
unsigned int	minAtomRingSize (unsigned int idx) const
	returns the size of the smallest ring atom `idx` is involved in
const VECT_INT_VECT &	atomRings () const
const INT_VECT &	atomMembers (unsigned int idx) const
bool	areAtomsInSameRing (unsigned int idx1, unsigned int idx2) const
bool	areAtomsInSameRingOfSize (unsigned int idx1, unsigned int idx2, unsigned int size) const
Bond information
INT_VECT	bondRingSizes (unsigned int idx) const
bool	isBondInRingOfSize (unsigned int idx, unsigned int size) const
	returns whether or not the bond with index `idx` is in a `size` - ring.
unsigned int	numBondRings (unsigned int idx) const
	returns the number of rings bond `idx` is involved in
unsigned int	minBondRingSize (unsigned int idx) const
	returns the size of the smallest ring bond `idx` is involved in
unsigned int	numRings () const
	returns the total number of rings
const VECT_INT_VECT &	bondRings () const
const INT_VECT &	bondMembers (unsigned int idx) const
bool	areBondsInSameRing (unsigned int idx1, unsigned int idx2) const
bool	areBondsInSameRingOfSize (unsigned int idx1, unsigned int idx2, unsigned int size) const
bool	isRingFused (unsigned int ringIdx)
	returns whether ring with index `ringIdx` is fused with other rings.
bool	areRingsFused (unsigned int ring1Idx, unsigned int ring2Idx)
unsigned int	numFusedBonds (unsigned int ringIdx)
unsigned int	numFusedRingNeighbors (unsigned int ringIdx)
std::vector< unsigned int >	fusedRingNeighbors (unsigned int ringIdx)
unsigned int	addRingFamily (const INT_VECT &atomIndices, const INT_VECT &bondIndices)
	adds a ring family to our data
unsigned int	numRingFamilies () const
	returns the total number of ring families
unsigned int	numRelevantCycles () const
	returns the total number of relevant cycles
const VECT_INT_VECT &	atomRingFamilies () const
	returns our atom ring family vectors
VECT_INT_VECT	atomRelevantCycles () const
const VECT_INT_VECT &	bondRingFamilies () const
	returns our bond ring family vectors
bool	areRingFamiliesInitialized () const
	check if the ring families have been initialized
void	resetRingFamilies ()
	reset ring family information

Public Attributes
boost::shared_ptr< RDL_data >	dp_urfData

Friends
class	MolPickler

Detailed Description

Definition at line 34 of file RingInfo.h.

Member Typedef Documentation

◆ DataType

typedef std::vector<MemberType> RDKit::RingInfo::DataType

Definition at line 39 of file RingInfo.h.

◆ INT_VECT

typedef std::vector<int> RDKit::RingInfo::INT_VECT

Definition at line 40 of file RingInfo.h.

◆ MemberType

typedef std::vector<int> RDKit::RingInfo::MemberType

Definition at line 38 of file RingInfo.h.

◆ VECT_INT_VECT

typedef std::vector<INT_VECT> RDKit::RingInfo::VECT_INT_VECT

Definition at line 41 of file RingInfo.h.

Constructor & Destructor Documentation

◆ RingInfo() [1/3]

RDKit::RingInfo::RingInfo ( )

inline

Definition at line 43 of file RingInfo.h.

Referenced by operator=(), operator=(), RingInfo(), and RingInfo().

◆ RingInfo() [2/3]

RDKit::RingInfo::RingInfo ( const RingInfo & other )

default

References RingInfo().

◆ RingInfo() [3/3]

RDKit::RingInfo::RingInfo ( RingInfo && other )

defaultnoexcept

References RingInfo().

Member Function Documentation

◆ addRing()

unsigned int RDKit::RingInfo::addRing	(	const INT_VECT &	atomIndices,
		const INT_VECT &	bondIndices )

adds a ring to our data

Parameters

atomIndices	the integer indices of the atoms involved in the ring
bondIndices	the integer indices of the bonds involved in the ring, this must be the same size as `atomIndices`.

Returns: the number of rings

Notes:

the object must be initialized before calling this

◆ addRingFamily()

unsigned int RDKit::RingInfo::addRingFamily	(	const INT_VECT &	atomIndices,
		const INT_VECT &	bondIndices )

adds a ring family to our data

Parameters

atomIndices	the integer indices of the atoms involved in the ring family
bondIndices	the integer indices of the bonds involved in the ring family, this must be the same size as `atomIndices`.

Returns: the number of ring families

Notes:

the object must be initialized before calling this

◆ areAtomsInSameRing()

bool RDKit::RingInfo::areAtomsInSameRing	(	unsigned int	idx1,
		unsigned int	idx2 ) const

inline

returns whether or not atoms with indices idx1 and idx2 belong to the same ring.

Notes:

the object must be initialized before calling this

Definition at line 140 of file RingInfo.h.

References areAtomsInSameRingOfSize().

◆ areAtomsInSameRingOfSize()

bool RDKit::RingInfo::areAtomsInSameRingOfSize	(	unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	size ) const

returns whether or not atoms with indices idx1 and idx2 belong to the same ring of size size.

Notes:

the object must be initialized before calling this

Referenced by areAtomsInSameRing().

◆ areBondsInSameRing()

bool RDKit::RingInfo::areBondsInSameRing	(	unsigned int	idx1,
		unsigned int	idx2 ) const

inline

returns whether or not bonds with indices idx1 and idx2 belong to the same ring.

Notes:

the object must be initialized before calling this

Definition at line 217 of file RingInfo.h.

References areBondsInSameRingOfSize().

◆ areBondsInSameRingOfSize()

bool RDKit::RingInfo::areBondsInSameRingOfSize	(	unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	size ) const

returns whether or not bonds with indices idx1 and idx2 belong to the same ring of size size.

Notes:

the object must be initialized before calling this

Referenced by areBondsInSameRing().

◆ areRingFamiliesInitialized()

bool RDKit::RingInfo::areRingFamiliesInitialized ( ) const

inline

check if the ring families have been initialized

Definition at line 315 of file RingInfo.h.

References dp_urfData.

◆ areRingsFused()

bool RDKit::RingInfo::areRingsFused	(	unsigned int	ring1Idx,
		unsigned int	ring2Idx )

returns whether rings with indices ring1Idx and ring2Idx have at least one bond in common.

Notes:

the object must be initialized before calling this

◆ atomMembers()

const INT_VECT & RDKit::RingInfo::atomMembers ( unsigned int idx ) const

returns our atom-members vector for atom idx (i.e., a vector of ints reporting the ring indices that atom idx is member of), or an empty vector if the atom is not in any ring.

Notes:

the object must be initialized before calling this

◆ atomRelevantCycles()

VECT_INT_VECT RDKit::RingInfo::atomRelevantCycles ( ) const

◆ atomRingFamilies()

const VECT_INT_VECT & RDKit::RingInfo::atomRingFamilies ( ) const

inline

returns our atom ring family vectors

Notes:

the object must be initialized before calling this

Definition at line 304 of file RingInfo.h.

◆ atomRings()

const VECT_INT_VECT & RDKit::RingInfo::atomRings ( ) const

inline

returns our atom-rings vectors, i.e. a vector of int vectors reporting the atom indices which are part of each ring

Notes:

the object must be initialized before calling this

Definition at line 122 of file RingInfo.h.

◆ atomRingSizes()

INT_VECT RDKit::RingInfo::atomRingSizes ( unsigned int idx ) const

returns a vector with sizes of the rings that atom with index idx is in.

Notes:

the object must be initialized before calling this

◆ bondMembers()

const INT_VECT & RDKit::RingInfo::bondMembers ( unsigned int idx ) const

returns our bond-members vector for bond idx (i.e., a vector of ints reporting the ring indices that bond idx is member of), or an empty vector if the bond is not in any ring.

Notes:

the object must be initialized before calling this

◆ bondRingFamilies()

const VECT_INT_VECT & RDKit::RingInfo::bondRingFamilies ( ) const

inline

returns our bond ring family vectors

Notes:

the object must be initialized before calling this

Definition at line 312 of file RingInfo.h.

◆ bondRings()

const VECT_INT_VECT & RDKit::RingInfo::bondRings ( ) const

inline

returns our bond-rings vectors, i.e. a vector of int vectors reporting the bond indices which are part of each ring

Notes:

the object must be initialized before calling this

Definition at line 199 of file RingInfo.h.

◆ bondRingSizes()

INT_VECT RDKit::RingInfo::bondRingSizes ( unsigned int idx ) const

returns a vector with sizes of the rings that bond with index idx is in.

Notes:

the object must be initialized before calling this

◆ fusedRingNeighbors()

std::vector< unsigned int > RDKit::RingInfo::fusedRingNeighbors ( unsigned int ringIdx )

returns the indices of rings which have at least one bond in common with ring with index ringIdx.

Notes:

the object must be initialized before calling this

◆ getRingType()

RDKit::FIND_RING_TYPE RDKit::RingInfo::getRingType ( ) const

inline

Definition at line 53 of file RingInfo.h.

◆ initialize()

void RDKit::RingInfo::initialize ( RDKit::FIND_RING_TYPE ringType = FIND_RING_TYPE_OTHER_OR_UNKNOWN )

does initialization

References RDKit::FIND_RING_TYPE_OTHER_OR_UNKNOWN.

◆ isAtomInRingOfSize()

bool RDKit::RingInfo::isAtomInRingOfSize	(	unsigned int	idx,
		unsigned int	size ) const

returns whether or not the atom with index idx is in a size - ring.

Notes:

the object must be initialized before calling this

Referenced by RDKit::queryAtomIsInRingOfSize(), and RDKit::queryAtomIsInRingOfSize().

◆ isBondInRingOfSize()

bool RDKit::RingInfo::isBondInRingOfSize	(	unsigned int	idx,
		unsigned int	size ) const

returns whether or not the bond with index idx is in a size - ring.

Notes:

the object must be initialized before calling this

Referenced by RDKit::queryBondIsInRingOfSize().

◆ isFindFastOrBetter()

bool RDKit::RingInfo::isFindFastOrBetter ( ) const

inline

Definition at line 57 of file RingInfo.h.

References RDKit::FIND_RING_TYPE_FAST, RDKit::FIND_RING_TYPE_SSSR, and RDKit::FIND_RING_TYPE_SYMM_SSSR.

◆ isInitialized()

bool RDKit::RingInfo::isInitialized ( ) const

inline

checks to see if we've been properly initialized

Definition at line 49 of file RingInfo.h.

◆ isRingFused()

bool RDKit::RingInfo::isRingFused ( unsigned int ringIdx )

returns whether ring with index ringIdx is fused with other rings.

Notes:

the object must be initialized before calling this

◆ isSssrOrBetter()

bool RDKit::RingInfo::isSssrOrBetter ( ) const

inline

Definition at line 63 of file RingInfo.h.

References RDKit::FIND_RING_TYPE_SSSR, and RDKit::FIND_RING_TYPE_SYMM_SSSR.

◆ isSymmSssr()

bool RDKit::RingInfo::isSymmSssr ( ) const

inline

Definition at line 68 of file RingInfo.h.

References RDKit::FIND_RING_TYPE_SYMM_SSSR.

◆ minAtomRingSize()

unsigned int RDKit::RingInfo::minAtomRingSize ( unsigned int idx ) const

returns the size of the smallest ring atom idx is involved in

Notes:

the object must be initialized before calling this

Referenced by RDKit::queryAtomMinRingSize().

◆ minBondRingSize()

unsigned int RDKit::RingInfo::minBondRingSize ( unsigned int idx ) const

returns the size of the smallest ring bond idx is involved in

Notes:

the object must be initialized before calling this

Referenced by RDKit::queryBondMinRingSize().

◆ numAtomRings()

unsigned int RDKit::RingInfo::numAtomRings ( unsigned int idx ) const

returns the number of rings atom idx is involved in

Notes:

the object must be initialized before calling this

Referenced by RDKit::queryIsAtomInNRings(), and RDKit::queryIsAtomInRing().

◆ numBondRings()

unsigned int RDKit::RingInfo::numBondRings ( unsigned int idx ) const

returns the number of rings bond idx is involved in

Notes:

the object must be initialized before calling this

Referenced by RDKit::queryAtomHasRingBond(), RDKit::queryAtomRingBondCount(), RDKit::queryIsBondInNRings(), and RDKit::queryIsBondInRing().

◆ numFusedBonds()

unsigned int RDKit::RingInfo::numFusedBonds ( unsigned int ringIdx )

returns the number of bonds shared with other rings in ring with index ringIdx.

Notes:

the object must be initialized before calling this

◆ numFusedRingNeighbors()

unsigned int RDKit::RingInfo::numFusedRingNeighbors ( unsigned int ringIdx )

returns the number of rings which have at least one bond in common with ring with index ringIdx.

Notes:

the object must be initialized before calling this

◆ numRelevantCycles()

unsigned int RDKit::RingInfo::numRelevantCycles ( ) const

returns the total number of relevant cycles

Notes:

the object must be initialized before calling this

◆ numRingFamilies()

unsigned int RDKit::RingInfo::numRingFamilies ( ) const

returns the total number of ring families

Notes:

the object must be initialized before calling this

◆ numRings()

unsigned int RDKit::RingInfo::numRings ( ) const

returns the total number of rings

Notes:

the object must be initialized before calling this
if the RDKit has been built with URF support, this returns the number of ring families.

◆ operator=() [1/2]

RingInfo & RDKit::RingInfo::operator= ( const RingInfo & other )

default

References RingInfo().

◆ operator=() [2/2]

RingInfo & RDKit::RingInfo::operator= ( RingInfo && other )

defaultnoexcept

References RingInfo().

◆ preallocate()

void RDKit::RingInfo::preallocate	(	unsigned int	numAtoms,
		unsigned int	numBonds )

pre-allocates some memory to save time later

◆ reset()

void RDKit::RingInfo::reset ( bool resetRingFamilies = true )

blows out all current data and de-initializes

References resetRingFamilies().

◆ resetRingFamilies()

void RDKit::RingInfo::resetRingFamilies ( )

reset ring family information

Referenced by reset().

◆ MolPickler

friend class MolPickler

friend

Definition at line 35 of file RingInfo.h.

References MolPickler.

Referenced by MolPickler.

Member Data Documentation

◆ dp_urfData

boost::shared_ptr<RDL_data> RDKit::RingInfo::dp_urfData

Definition at line 336 of file RingInfo.h.

Referenced by areRingFamiliesInitialized().

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

RingInfo.h

Public Types

Public Member Functions

Public Attributes

Friends

Detailed Description

Member Typedef Documentation

◆ DataType

◆ INT_VECT

◆ MemberType

◆ VECT_INT_VECT

Constructor & Destructor Documentation

◆ RingInfo() [1/3]

◆ RingInfo() [2/3]

◆ RingInfo() [3/3]

Member Function Documentation

◆ addRing()

◆ addRingFamily()

◆ areAtomsInSameRing()

◆ areAtomsInSameRingOfSize()

◆ areBondsInSameRing()

◆ areBondsInSameRingOfSize()

◆ areRingFamiliesInitialized()

◆ areRingsFused()

◆ atomMembers()

◆ atomRelevantCycles()

◆ atomRingFamilies()

◆ atomRings()

◆ atomRingSizes()

◆ bondMembers()

◆ bondRingFamilies()

◆ bondRings()

◆ bondRingSizes()

◆ fusedRingNeighbors()

◆ getRingType()

◆ initialize()

◆ isAtomInRingOfSize()

◆ isBondInRingOfSize()

◆ isFindFastOrBetter()

◆ isInitialized()

◆ isRingFused()

◆ isSssrOrBetter()

◆ isSymmSssr()

◆ minAtomRingSize()

◆ minBondRingSize()

◆ numAtomRings()

◆ numBondRings()

◆ numFusedBonds()

◆ numFusedRingNeighbors()

◆ numRelevantCycles()

◆ numRingFamilies()

◆ numRings()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ preallocate()

◆ reset()

◆ resetRingFamilies()

Friends And Related Symbol Documentation

◆ MolPickler

Member Data Documentation

◆ dp_urfData