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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef _RD_SUBGRAPHUTILS_H_
12 #define _RD_SUBGRAPHUTILS_H_
15 #include <boost/tuple/tuple.hpp>
23 typedef boost::tuples::tuple<std::uint32_t, std::uint32_t, std::uint32_t>
28 std::vector<std::uint32_t> *extraInvars = 0);
47 std::map<int, int> &atomIdxMap);
50 bool useQuery =
false);
#define RDKIT_SUBGRAPHS_EXPORT
RDKIT_SUBGRAPHS_EXPORT PATH_LIST uniquifyPaths(const ROMol &mol, const PATH_LIST &allPathsb, bool useBO=true)
boost::tuples::tuple< std::uint32_t, std::uint32_t, std::uint32_t > DiscrimTuple
used to return path discriminators (three unsigned ints):
RDKIT_SUBGRAPHS_EXPORT PATH_TYPE bondListFromAtomList(const ROMol &mol, const PATH_TYPE &atomIds)
RDKIT_SUBGRAPHS_EXPORT DiscrimTuple calcPathDiscriminators(const ROMol &mol, const PATH_TYPE &path, bool useBO=true, std::vector< std::uint32_t > *extraInvars=0)
std::list< PATH_TYPE > PATH_LIST
RDKIT_SUBGRAPHS_EXPORT ROMol * pathToSubmol(const ROMol &mol, const PATH_TYPE &path, bool useQuery, std::map< int, int > &atomIdxMap)
functionality for finding subgraphs and paths in molecules
std::vector< int > PATH_TYPE