Open-source cheminformatics and machine learning.
|typedef std::vector< int >||INT_VECT|
|typedef std::vector< std::vector< int > >||VECT_INT_VECT|
|typedef std::map< int, std::vector< int > >||INT_INT_VECT_MAP|
|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. More...|
|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). More...|
|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 More...|
|typedef std::map<int, std::vector<int> > RingUtils::INT_INT_VECT_MAP|
|typedef std::vector<std::vector<int> > RingUtils::VECT_INT_VECT|
|void RingUtils::convertToBonds||(||const VECT_INT_VECT &||res,|
|const RDKit::ROMol &||mol|
converts a list of atom indices into a list of bond indices
|res||list of ring - each ring is a list of atom ids|
|brings||reference to a list of rings to the write the results to each ring here is list of bonds ids|
|mol||the molecule of interest|
|void RingUtils::makeRingNeighborMap||(||const VECT_INT_VECT &||brings,|
|unsigned int||maxSize =
For each ring in bring compute and strore the ring that are fused (share atleast one bond with it).
Useful both for the keulization stuff and aromaticity perception.
|brings||list of rings - each ring is specified as a list of bond IDs|
|neighMap||an STL map into which the results are stored. Each entry in the map is indexed by the ring ID and the conents are the list rings (rather their IDs) that are fused with this ring|
|maxSize||if this is >0, rings that are larger than the threshold will not be considered as candidates to be neighbors|
|const INT_INT_VECT_MAP &||neighMap,|
Pick a set of rings that are fused together and contain a specified ring.
|curr||the ID for the irng that should be in the fused system|
|neighMap||adjacency lists for for all rings in the molecule. See documentation for makeNeighMap|
|res||used to return the results: a list of rings that are fused with curr in them|
|done||a bit vector recording the rings that are already dealt with this also can be used to avoid any rings that should not be included in the fused system|
|depth||used to track recursion depth|