28 #ifndef _RD_SUBGRAPHS_H_ 29 #define _RD_SUBGRAPHS_H_ 69 unsigned int upperLen,
bool useHs=
false,
86 bool useHs=
false,
int rootedAtAtom=-1);
103 bool useHs=
false,
bool useBO=
true,
104 int rootedAtAtom=-1);
120 bool useBonds=
true,
bool useHs=
false,
121 int rootedAtAtom=-1);
123 unsigned int upperLen,
124 bool useBonds=
true,
bool useHs=
false,
125 int rootedAtAtom=-1);
139 unsigned int rootedAtAtom,
bool useHs=
false);
PATH_TYPE findAtomEnvironmentOfRadiusN(const ROMol &mol, unsigned int radius, unsigned int rootedAtAtom, bool useHs=false)
find bond subgraphs of a particular radius around an atom
PATH_LIST findAllPathsOfLengthN(const ROMol &mol, unsigned int targetLen, bool useBonds=true, bool useHs=false, int rootedAtAtom=-1)
find all paths of a particular size
PATH_LIST findUniqueSubgraphsOfLengthN(const ROMol &mol, unsigned int targetLen, bool useHs=false, bool useBO=true, int rootedAtAtom=-1)
find unique bond subgraphs of a particular size
INT_PATH_LIST_MAP::iterator INT_PATH_LIST_MAP_I
PATH_LIST::const_iterator PATH_LIST_CI
ROMol is a molecule class that is intended to have a fixed topology.
std::map< int, PATH_LIST > INT_PATH_LIST_MAP
INT_PATH_LIST_MAP::const_iterator INT_PATH_LIST_MAP_CI
std::list< PATH_TYPE > PATH_LIST
Includes a bunch of functionality for handling Atom and Bond queries.
INT_PATH_LIST_MAP findAllPathsOfLengthsMtoN(const ROMol &mol, unsigned int lowerLen, unsigned int upperLen, bool useBonds=true, bool useHs=false, int rootedAtAtom=-1)
PATH_LIST findAllSubgraphsOfLengthN(const ROMol &mol, unsigned int targetLen, bool useHs=false, int rootedAtAtom=-1)
find all bond subgraphs of a particular size
INT_PATH_LIST_MAP findAllSubgraphsOfLengthsMtoN(const ROMol &mol, unsigned int lowerLen, unsigned int upperLen, bool useHs=false, int rootedAtAtom=-1)
find all bond subgraphs in a range of sizes
std::vector< int > PATH_TYPE