18#include <boost/shared_ptr.hpp>
20#include <RingDecomposerLib.h>
119 return areAtomsInSameRingOfSize(idx1, idx2, 0);
129 unsigned int size)
const;
196 return areBondsInSameRingOfSize(idx1, idx2, 0);
206 unsigned int size)
const;
223 unsigned int addRingFamily(
const INT_VECT &atomIndices,
230 unsigned int numRingFamilies()
const;
237 unsigned int numRelevantCycles()
const;
244 const VECT_INT_VECT &atomRingFamilies()
const {
return d_atomRingFamilies; }
251 const VECT_INT_VECT &bondRingFamilies()
const {
return d_bondRingFamilies; }
254 bool areRingFamiliesInitialized()
const {
return dp_urfData !=
nullptr; }
261 void preallocate(
unsigned int numAtoms,
unsigned int numBonds);
263 DataType d_atomMembers, d_bondMembers;
269 boost::shared_ptr<RDL_data> dp_urfData;
handles pickling (serializing) molecules
A class to store information about a molecule's rings.
void reset()
blows out all current data and de-initializes
RingInfo(RingInfo &&other) noexcept=default
const VECT_INT_VECT & atomRings() const
bool areBondsInSameRing(unsigned int idx1, unsigned int idx2) const
INT_VECT atomMembers(unsigned int idx) const
RingInfo & operator=(RingInfo &&other) noexcept=default
bool areAtomsInSameRing(unsigned int idx1, unsigned int idx2) const
unsigned int numRings() const
returns the total number of rings
RingInfo & operator=(const RingInfo &other)=default
std::vector< MemberType > DataType
unsigned int numBondRings(unsigned int idx) const
returns the number of rings bond idx is involved in
bool areAtomsInSameRingOfSize(unsigned int idx1, unsigned int idx2, unsigned int size) const
unsigned int minBondRingSize(unsigned int idx) const
returns the size of the smallest ring bond idx is involved in
RingInfo(const RingInfo &other)=default
INT_VECT atomRingSizes(unsigned int idx) const
const VECT_INT_VECT & bondRings() const
std::vector< int > INT_VECT
INT_VECT bondMembers(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.
INT_VECT bondRingSizes(unsigned int idx) const
unsigned int addRing(const INT_VECT &atomIndices, const INT_VECT &bondIndices)
adds a ring to our data
void initialize()
does initialization
bool areBondsInSameRingOfSize(unsigned int idx1, unsigned int idx2, unsigned int size) const
unsigned int numAtomRings(unsigned int idx) const
returns the number of rings 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.
bool isInitialized() const
checks to see if we've been properly initialized
std::vector< int > MemberType
unsigned int minAtomRingSize(unsigned int idx) const
returns the size of the smallest ring atom idx is involved in
std::vector< INT_VECT > VECT_INT_VECT
#define RDKIT_GRAPHMOL_EXPORT
std::vector< INT_VECT > VECT_INT_VECT
std::vector< std::vector< int > > VECT_INT_VECT