A class to store information about a molecule's rings. More...

#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)

bool	isInitialized () const
	checks to see if we've been properly initialized More...

void	initialize ()
	does initialization More...

void	reset ()
	blows out all current data and de-initializes More...

unsigned int	addRing (const INT_VECT &atomIndices, const INT_VECT &bondIndices)
	adds a ring to our data More...

Atom information
bool	isAtomInRingOfSize (unsigned int idx, unsigned int size) const
	returns whether or not the atom with index `idx` is in a `size` - ring. More...

unsigned int	numAtomRings (unsigned int idx) const
	returns the number of rings atom `idx` is involved in More...

unsigned int	minAtomRingSize (unsigned int idx) const
	returns the size of the smallest ring atom `idx` is involved in More...

const VECT_INT_VECT &	atomRings () const
	returns our `atom-rings` vectors More...

Bond information
bool	isBondInRingOfSize (unsigned int idx, unsigned int size) const
	returns whether or not the bond with index `idx` is in a `size` - ring. More...

unsigned int	numBondRings (unsigned int idx) const
	returns the number of rings bond `idx` is involved in More...

unsigned int	minBondRingSize (unsigned int idx) const
	returns the size of the smallest ring bond `idx` is involved in More...

unsigned int	numRings () const
	returns the total number of rings More...

const VECT_INT_VECT &	bondRings () const
	returns our `bond-rings` vectors More...

Friends
class	MolPickler

Detailed Description

A class to store information about a molecule's rings.

Definition at line 21 of file RingInfo.h.

Member Typedef Documentation

◆ DataType

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

Definition at line 26 of file RingInfo.h.

◆ INT_VECT

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

Definition at line 27 of file RingInfo.h.

◆ MemberType

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

Definition at line 25 of file RingInfo.h.

◆ VECT_INT_VECT

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

Definition at line 28 of file RingInfo.h.

Constructor & Destructor Documentation

◆ RingInfo() [1/2]

RDKit::RingInfo::RingInfo ( )

inline

Definition at line 30 of file RingInfo.h.

◆ RingInfo() [2/2]

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

inline

Definition at line 31 of file RingInfo.h.

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

Referenced by isInitialized().

◆ atomRings()

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

inline

returns our atom-rings vectors

Notes:

the object must be initialized before calling this

Definition at line 88 of file RingInfo.h.

References isBondInRingOfSize(), minBondRingSize(), numBondRings(), and numRings().

◆ bondRings()

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

inline

returns our bond-rings vectors

Notes:

the object must be initialized before calling this

Definition at line 126 of file RingInfo.h.

Referenced by RDKit::FMCS::RingMatchTableSet::addTargetBondRingsIndeces(), RDKit::FMCS::RingMatchTableSet::computeRingMatchTable(), RDKit::Drawing::DrawMol(), and RDKit::FMCS::RingMatchTableSet::init().

◆ initialize()

void RDKit::RingInfo::initialize ( )

does initialization

Referenced by isInitialized().

◆ 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 isInitialized(), 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 atomRings(), and RDKit::queryBondIsInRingOfSize().

◆ isInitialized()

bool RDKit::RingInfo::isInitialized ( ) const

inline

checks to see if we've been properly initialized

Definition at line 39 of file RingInfo.h.

References addRing(), initialize(), isAtomInRingOfSize(), minAtomRingSize(), numAtomRings(), and reset().

Referenced by RDKit::Drawing::DrawMol().

◆ 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 isInitialized(), and 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 atomRings(), and 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 isInitialized(), RDKit::queryAtomRingMembership(), 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 atomRings(), RDKit::Drawing::DrawMol(), RDKit::queryAtomHasRingBond(), RDKit::queryAtomRingBondCount(), RDKit::queryIsBondInNRings(), and RDKit::queryIsBondInRing().

◆ numRings()

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

returns the total number of rings

Notes:

the object must be initialized before calling this

Referenced by atomRings().

◆ reset()

void RDKit::RingInfo::reset ( )

blows out all current data and de-initializes

Referenced by isInitialized().

Friends And Related Function Documentation

◆ MolPickler

friend class MolPickler

friend

Definition at line 22 of file RingInfo.h.

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

RingInfo.h

Public Types

Public Member Functions

Friends

Detailed Description

Member Typedef Documentation

◆ DataType

◆ INT_VECT

◆ MemberType

◆ VECT_INT_VECT

Constructor & Destructor Documentation

◆ RingInfo() [1/2]

◆ RingInfo() [2/2]

Member Function Documentation

◆ addRing()

◆ atomRings()

◆ bondRings()

◆ initialize()

◆ isAtomInRingOfSize()

◆ isBondInRingOfSize()

◆ isInitialized()

◆ minAtomRingSize()

◆ minBondRingSize()

◆ numAtomRings()

◆ numBondRings()

◆ numRings()

◆ reset()

Friends And Related Function Documentation

◆ MolPickler