RDKit
Open-source cheminformatics and machine learning.
RDKit::RingInfo Class Reference

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

#include <RingInfo.h>

Public Types

typedef std::vector< int > MemberType
 
typedef std::vector< MemberTypeDataType
 
typedef std::vector< int > INT_VECT
 
typedef std::vector< INT_VECTVECT_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_VECTatomRings () 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_VECTbondRings () 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

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

Definition at line 26 of file RingInfo.h.

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

Definition at line 27 of file RingInfo.h.

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

Definition at line 25 of file RingInfo.h.

Definition at line 28 of file RingInfo.h.

Constructor & Destructor Documentation

RDKit::RingInfo::RingInfo ( )
inline

Definition at line 30 of file RingInfo.h.

RDKit::RingInfo::RingInfo ( const RingInfo other)
inline

Definition at line 31 of file RingInfo.h.

Member Function Documentation

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

Referenced by isInitialized().

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().

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().

void RDKit::RingInfo::initialize ( )

does initialization

Referenced by isInitialized().

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().

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().

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().

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().

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().

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().

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().

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

returns the total number of rings

Notes:

  • the object must be initialized before calling this

Referenced by atomRings().

void RDKit::RingInfo::reset ( )

blows out all current data and de-initializes

Referenced by isInitialized().

Friends And Related Function Documentation

friend class MolPickler
friend

Definition at line 22 of file RingInfo.h.


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