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RDKit
Open-source cheminformatics and machine learning.
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29 #ifndef _RD_SUBGRAPHS_H_
30 #define _RD_SUBGRAPHS_H_
69 const ROMol &mol,
unsigned int lowerLen,
unsigned int upperLen,
70 bool useHs =
false,
int rootedAtAtom = -1);
87 bool useHs =
false,
int rootedAtAtom = -1);
104 const ROMol &mol,
unsigned int targetLen,
bool useHs =
false,
105 bool useBO =
true,
int rootedAtAtom = -1);
121 unsigned int targetLen,
122 bool useBonds =
true,
124 int rootedAtAtom = -1);
126 const ROMol &mol,
unsigned int lowerLen,
unsigned int upperLen,
127 bool useBonds =
true,
bool useHs =
false,
int rootedAtAtom = -1);
142 unsigned int rootedAtAtom,
bool useHs =
false);
INT_PATH_LIST_MAP::iterator INT_PATH_LIST_MAP_I
#define RDKIT_SUBGRAPHS_EXPORT
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 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
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
INT_PATH_LIST_MAP::const_iterator INT_PATH_LIST_MAP_CI
std::list< PATH_TYPE > PATH_LIST
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
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::vector< int > PATH_TYPE
std::map< int, PATH_LIST > INT_PATH_LIST_MAP