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

Typedefs

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

Functions

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

Typedef Documentation

◆ DiscrimTuple

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

used to return path discriminators (three unsigned ints):

Definition at line 24 of file SubgraphUtils.h.

Function Documentation

◆ bondListFromAtomList()

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

◆ calcPathDiscriminators()

RDKIT_SUBGRAPHS_EXPORT DiscrimTuple RDKit::Subgraphs::calcPathDiscriminators ( const ROMol mol,
const PATH_TYPE path,
bool  useBO = true,
std::vector< std::uint32_t > *  extraInvars = 0 
)

◆ pathToSubmol() [1/2]

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

◆ pathToSubmol() [2/2]

RDKIT_SUBGRAPHS_EXPORT ROMol* RDKit::Subgraphs::pathToSubmol ( const ROMol mol,
const PATH_TYPE path,
bool  useQuery = false 
)

◆ uniquifyPaths()

RDKIT_SUBGRAPHS_EXPORT PATH_LIST RDKit::Subgraphs::uniquifyPaths ( const ROMol mol,
const PATH_LIST allPathsb,
bool  useBO = true 
)