RDCode: RDKit::Subgraphs Namespace Reference

# RDKit::Subgraphs Namespace Reference

## Typedefs
typedef boost::tuples::tuple < double, double, double > | PathDiscrimTuple
## Functions
PathDiscrimTuple | CalcPathDiscriminators (const ROMol &mol, const PATH_TYPE &path, bool useBO=true)
PATH_LIST | uniquifyPaths (const ROMol &mol, const PATH_LIST &allPathsb, bool useBO=true, double tol=1e-8)
PATH_TYPE | bondListFromAtomList (const ROMol &mol, const PATH_TYPE &atomIds)
ROMol * | PathToSubmol (const ROMol &mol, const PATH_TYPE &path, bool useQuery, std::map< int, int > &atomIdxMap)
ROMol * | PathToSubmol (const ROMol &mol, const PATH_TYPE &path, bool useQuery=false)

## Typedef Documentation

typedef boost::tuples::tuple<double,double,double> RDKit::Subgraphs::PathDiscrimTuple

Definition at line 15 of file SubgraphUtils.h.

## Function Documentation

PATH_TYPE RDKit::Subgraphs::bondListFromAtomList | ( | const ROMol & | mol,
|  | const PATH_TYPE & | atomIds |
| ) |  |  |

PathDiscrimTuple RDKit::Subgraphs::CalcPathDiscriminators | ( | const ROMol & | mol,
|  | const PATH_TYPE & | path,
|  | bool | useBO = `true` |
| ) |  |  |

ROMol* RDKit::Subgraphs::PathToSubmol | ( | const ROMol & | mol,
|  | const PATH_TYPE & | path,
|  | bool | useQuery = `false` |
| ) |  |  |

ROMol* RDKit::Subgraphs::PathToSubmol | ( | const ROMol & | mol,
|  | const PATH_TYPE & | path,
|  | bool | useQuery,
|  | std::map< int, int > & | atomIdxMap |
| ) |  |  |

PATH_LIST RDKit::Subgraphs::uniquifyPaths | ( | const ROMol & | mol,
|  | const PATH_LIST & | allPathsb,
|  | bool | useBO = `true`,
|  | double | tol = `1e-8` |
| ) |  |  |