RDKit
Open-source cheminformatics and machine learning.
SubgraphUtils.h File Reference
#include "Subgraphs.h"
#include <boost/tuple/tuple.hpp>
#include <boost/cstdint.hpp>

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Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 RDKit::Subgraphs
 

Typedefs

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

Functions

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