RDKit
Open-source cheminformatics and machine learning.
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Public Types | Public Member Functions | Friends | List of all members
RDKit::RingInfo Class Reference

#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 ()
 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
 
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)
 

Friends

class MolPickler
 

Detailed Description

Definition at line 38 of file RingInfo.h.

Member Typedef Documentation

◆ DataType

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

Definition at line 43 of file RingInfo.h.

◆ INT_VECT

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

Definition at line 44 of file RingInfo.h.

◆ MemberType

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

Definition at line 42 of file RingInfo.h.

◆ VECT_INT_VECT

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

Definition at line 45 of file RingInfo.h.

Constructor & Destructor Documentation

◆ RingInfo() [1/3]

RDKit::RingInfo::RingInfo ( )
inline

Definition at line 47 of file RingInfo.h.

◆ RingInfo() [2/3]

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

◆ RingInfo() [3/3]

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

Member Function Documentation

◆ addRing()

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

adds a ring to our data

Parameters
atomIndicesthe integer indices of the atoms involved in the ring
bondIndicesthe 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

◆ 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 144 of file RingInfo.h.

◆ 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

◆ 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 221 of file RingInfo.h.

◆ 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

◆ 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

◆ 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 126 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

◆ 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 203 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 57 of file RingInfo.h.

◆ initialize()

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

does initialization

◆ 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().

◆ 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 61 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 53 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 67 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 72 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::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 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

◆ 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

◆ operator=() [2/2]

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

◆ reset()

void RDKit::RingInfo::reset ( )

blows out all current data and de-initializes

Friends And Related Symbol Documentation

◆ MolPickler

friend class MolPickler
friend

Definition at line 39 of file RingInfo.h.

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