RDKit
Open-source cheminformatics and machine learning.
RDKit::Subgraphs Namespace Reference

Typedefs

typedef boost::tuples::tuple< boost::uint32_t, boost::uint32_t, boost::uint32_t > DiscrimTuple
 used to return path discriminators (three unsigned ints): More...
 

Functions

DiscrimTuple calcPathDiscriminators (const ROMol &mol, const PATH_TYPE &path, bool useBO=true, std::vector< boost::uint32_t > *extraInvars=0)
 
PATH_LIST uniquifyPaths (const ROMol &mol, const PATH_LIST &allPathsb, bool useBO=true)
 
PATH_TYPE bondListFromAtomList (const ROMol &mol, const PATH_TYPE &atomIds)
 
ROMolpathToSubmol (const ROMol &mol, const PATH_TYPE &path, bool useQuery, std::map< int, int > &atomIdxMap)
 
ROMolpathToSubmol (const ROMol &mol, const PATH_TYPE &path, bool useQuery=false)
 

Typedef Documentation

typedef boost::tuples::tuple<boost::uint32_t, boost::uint32_t, boost::uint32_t> RDKit::Subgraphs::DiscrimTuple

used to return path discriminators (three unsigned ints):

Definition at line 23 of file SubgraphUtils.h.

Function Documentation

PATH_TYPE RDKit::Subgraphs::bondListFromAtomList ( const ROMol mol,
const PATH_TYPE atomIds 
)
DiscrimTuple RDKit::Subgraphs::calcPathDiscriminators ( const ROMol mol,
const PATH_TYPE path,
bool  useBO = true,
std::vector< boost::uint32_t > *  extraInvars = 0 
)
ROMol* RDKit::Subgraphs::pathToSubmol ( const ROMol mol,
const PATH_TYPE path,
bool  useQuery,
std::map< int, int > &  atomIdxMap 
)
ROMol* RDKit::Subgraphs::pathToSubmol ( const ROMol mol,
const PATH_TYPE path,
bool  useQuery = false 
)
PATH_LIST RDKit::Subgraphs::uniquifyPaths ( const ROMol mol,
const PATH_LIST allPathsb,
bool  useBO = true 
)