19 #include <boost/dynamic_bitset_fwd.hpp> 45 void pickFusedRings(
int curr,
const INT_INT_VECT_MAP &neighMap, INT_VECT &res,
46 boost::dynamic_bitset<> &done,
int depth=0);
62 unsigned int maxSize=0);
77 void convertToBonds(
const VECT_INT_VECT &res, VECT_INT_VECT &brings,
void pickFusedRings(int curr, const INT_INT_VECT_MAP &neighMap, INT_VECT &res, boost::dynamic_bitset<> &done, int depth=0)
Pick a set of rings that are fused together and contain a specified ring.
void convertToBonds(const VECT_INT_VECT &res, VECT_INT_VECT &brings, const RDKit::ROMol &mol)
converts a list of atom indices into a list of bond indices
ROMol is a molecule class that is intended to have a fixed topology.
std::vector< INT_VECT > VECT_INT_VECT
std::vector< int > INT_VECT
Includes a bunch of functionality for handling Atom and Bond queries.
void makeRingNeighborMap(const VECT_INT_VECT &brings, INT_INT_VECT_MAP &neighMap, unsigned int maxSize=0)
For each ring in bring compute and strore the ring that are fused (share atleast one bond with it)...
std::map< int, INT_VECT > INT_INT_VECT_MAP