RDKit::RingInfo Class Reference

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

#include <RingInfo.h>

List of all members.

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	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
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 &	atomRings () const
	returns our atom-rings vectors
const VECT_INT_VECT &	bondRings () const
	returns our bond-rings vectors
bool	isInitialized () const
	checks to see if we've been properly initialized
void	initialize ()
	does initialization
unsigned int	addRing (const INT_VECT &atomIndices, const INT_VECT &bondIndices)
	adds a ring to our data
void	reset ()
	blows out all current data and de-initializes
void	preallocate (unsigned int numAtoms, unsigned int numBonds)
	pre-allocates some memory to save time later

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Detailed Description

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

Definition at line 17 of file RingInfo.h.

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Member Typedef Documentation

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

Definition at line 19 of file RingInfo.h.

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

Definition at line 20 of file RingInfo.h.

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

Definition at line 21 of file RingInfo.h.

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

Definition at line 22 of file RingInfo.h.

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Constructor & Destructor Documentation

RDKit::RingInfo::RingInfo

(

)

[inline]

Definition at line 24 of file RingInfo.h.

RDKit::RingInfo::RingInfo

(

const RingInfo &

other

)

[inline]

Definition at line 25 of file RingInfo.h.

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Member Function Documentation

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().

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::queryAtomRingMembership(), RDKit::queryIsAtomInNRings(), and RDKit::queryIsAtomInRing().

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().

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().

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::queryAtomRingBondCount(), RDKit::queryIsBondInNRings(), and RDKit::queryIsBondInRing().

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().

unsigned int RDKit::RingInfo::numRings

(

)

const

returns the total number of rings

Notes:

• the object must be initialized before calling this

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 83 of file RingInfo.h.

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 89 of file RingInfo.h.

bool RDKit::RingInfo::isInitialized

(

)

const [inline]

checks to see if we've been properly initialized

Definition at line 92 of file RingInfo.h.

void RDKit::RingInfo::initialize

(

)

does initialization

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

void RDKit::RingInfo::reset

(

)

blows out all current data and de-initializes

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

pre-allocates some memory to save time later

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

• RingInfo.h

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