11 #ifndef _RD_RINGINFO_H 12 #define _RD_RINGINFO_H 33 : df_init(other.df_init),
34 d_atomMembers(other.d_atomMembers),
35 d_bondMembers(other.d_bondMembers),
36 d_atomRings(other.d_atomRings),
37 d_bondRings(other.d_bondRings){};
59 unsigned int addRing(
const INT_VECT &atomIndices,
60 const INT_VECT &bondIndices);
70 bool isAtomInRingOfSize(
unsigned int idx,
unsigned int size)
const;
76 unsigned int numAtomRings(
unsigned int idx)
const;
82 unsigned int minAtomRingSize(
unsigned int idx)
const;
89 const VECT_INT_VECT &
atomRings()
const {
return d_atomRings; };
101 bool isBondInRingOfSize(
unsigned int idx,
unsigned int size)
const;
107 unsigned int numBondRings(
unsigned int idx)
const;
113 unsigned int minBondRingSize(
unsigned int idx)
const;
120 unsigned int numRings()
const;
127 const VECT_INT_VECT &
bondRings()
const {
return d_bondRings; };
133 void preallocate(
unsigned int numAtoms,
unsigned int numBonds);
136 DataType d_atomMembers, d_bondMembers;
137 VECT_INT_VECT d_atomRings, d_bondRings;
std::vector< MemberType > DataType
const VECT_INT_VECT & bondRings() const
returns our bond-rings vectors
#define RDKIT_GRAPHMOL_EXPORT
std::vector< int > MemberType
A class to store information about a molecule's rings.
const VECT_INT_VECT & atomRings() const
returns our atom-rings vectors
RingInfo(const RingInfo &other)
std::vector< INT_VECT > VECT_INT_VECT
handles pickling (serializing) molecules
std::vector< int > INT_VECT
bool isInitialized() const
checks to see if we've been properly initialized