Open-source cheminformatics and machine learning.
Rings.h File Reference

utility functionality for working with ring systems More...

#include <vector>
#include <map>
#include <boost/dynamic_bitset_fwd.hpp>

Go to the source code of this file.


 Includes a bunch of functionality for handling Atom and Bond queries.


typedef std::vector< int > RingUtils::INT_VECT
typedef std::vector< std::vector< int > > RingUtils::VECT_INT_VECT
typedef std::map< int, std::vector< int > > RingUtils::INT_INT_VECT_MAP


void RingUtils::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. More...
void RingUtils::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). More...
void RingUtils::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 More...

Detailed Description

utility functionality for working with ring systems

Definition in file Rings.h.