29 #ifndef _RD_SUBGRAPHS_H_ 30 #define _RD_SUBGRAPHS_H_ 69 unsigned int lowerLen,
70 unsigned int upperLen,
72 int rootedAtAtom = -1);
88 bool useHs =
false,
int rootedAtAtom = -1);
105 bool useHs =
false,
bool useBO =
true,
106 int rootedAtAtom = -1);
122 bool useBonds =
true,
bool useHs =
false,
123 int rootedAtAtom = -1);
125 const ROMol &mol,
unsigned int lowerLen,
unsigned int upperLen,
126 bool useBonds =
true,
bool useHs =
false,
int rootedAtAtom = -1);
140 unsigned int rootedAtAtom,
RDKIT_SUBGRAPHS_EXPORT 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::iterator INT_PATH_LIST_MAP_I
RDKIT_SUBGRAPHS_EXPORT 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::const_iterator PATH_LIST_CI
#define RDKIT_SUBGRAPHS_EXPORT
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
RDKIT_SUBGRAPHS_EXPORT 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
RDKIT_SUBGRAPHS_EXPORT INT_PATH_LIST_MAP findAllPathsOfLengthsMtoN(const ROMol &mol, unsigned int lowerLen, unsigned int upperLen, bool useBonds=true, bool useHs=false, int rootedAtAtom=-1)
RDKIT_SUBGRAPHS_EXPORT 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
RDKIT_SUBGRAPHS_EXPORT 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