17#include <boost/dynamic_bitset.hpp>
19#include <boost/shared_ptr.hpp>
23#include <RingDecomposerLib.h>
122 return areAtomsInSameRingOfSize(idx1, idx2, 0);
132 unsigned int size)
const;
199 return areBondsInSameRingOfSize(idx1, idx2, 0);
209 unsigned int size)
const;
265 unsigned int addRingFamily(
const INT_VECT &atomIndices,
272 unsigned int numRingFamilies()
const;
279 unsigned int numRelevantCycles()
const;
286 const VECT_INT_VECT &atomRingFamilies()
const {
return d_atomRingFamilies; }
293 const VECT_INT_VECT &bondRingFamilies()
const {
return d_bondRingFamilies; }
296 bool areRingFamiliesInitialized()
const {
return dp_urfData !=
nullptr; }
303 void preallocate(
unsigned int numAtoms,
unsigned int numBonds);
304 void initFusedRings();
306 DataType d_atomMembers, d_bondMembers;
309 std::vector<boost::dynamic_bitset<>> d_fusedRings;
310 std::vector<unsigned int> d_numFusedBonds;
314 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
bool areRingsFused(unsigned int ring1Idx, unsigned int ring2Idx)
RingInfo & operator=(RingInfo &&other) noexcept=default
bool areAtomsInSameRing(unsigned int idx1, unsigned int idx2) const
bool isRingFused(unsigned int ringIdx)
returns whether ring with index ringIdx is fused with other rings.
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
const INT_VECT & atomMembers(unsigned int idx) const
unsigned int numFusedBonds(unsigned int ringIdx)
INT_VECT atomRingSizes(unsigned int idx) const
const VECT_INT_VECT & bondRings() const
const INT_VECT & bondMembers(unsigned int idx) const
std::vector< int > INT_VECT
std::vector< unsigned int > fusedRingNeighbors(unsigned int ringIdx)
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 numFusedRingNeighbors(unsigned int ringIdx)
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