29 #ifndef RD_SUBGRAPHS_H
30 #define RD_SUBGRAPHS_H
35 #include <unordered_map>
70 const ROMol &mol,
unsigned int lowerLen,
unsigned int upperLen,
71 bool useHs =
false,
int rootedAtAtom = -1);
88 bool useHs =
false,
int rootedAtAtom = -1);
105 const ROMol &mol,
unsigned int targetLen,
bool useHs =
false,
106 bool useBO =
true,
int rootedAtAtom = -1);
122 unsigned int targetLen,
123 bool useBonds =
true,
125 int rootedAtAtom = -1);
127 const ROMol &mol,
unsigned int lowerLen,
unsigned int upperLen,
128 bool useBonds =
true,
bool useHs =
false,
int rootedAtAtom = -1);
148 const ROMol &mol,
unsigned int radius,
unsigned int rootedAtAtom,
149 bool useHs=
false,
bool enforceSize=
true,
150 std::unordered_map<unsigned int, unsigned int> *atomMap=
nullptr);
#define RDKIT_SUBGRAPHS_EXPORT
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 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
std::list< PATH_TYPE > PATH_LIST
RDKIT_SUBGRAPHS_EXPORT PATH_TYPE findAtomEnvironmentOfRadiusN(const ROMol &mol, unsigned int radius, unsigned int rootedAtAtom, bool useHs=false, bool enforceSize=true, std::unordered_map< unsigned int, unsigned int > *atomMap=nullptr)
Find bond subgraphs of a particular radius around an atom. Return empty result if there is no bond at...
std::vector< int > PATH_TYPE
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
std::map< int, PATH_LIST > INT_PATH_LIST_MAP
INT_PATH_LIST_MAP::iterator INT_PATH_LIST_MAP_I
INT_PATH_LIST_MAP::const_iterator INT_PATH_LIST_MAP_CI
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 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
PATH_LIST::const_iterator PATH_LIST_CI