SubgraphUtils.h File Reference

#include "Subgraphs.h"
#include <boost/tuple/tuple.hpp>
#include <boost/cstdint.hpp>

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Namespaces
namespace	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
namespace	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):
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)