SubgraphUtils.h
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//
// Copyright (C) 2003-2009 Greg Landrum and Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef _RD_SUBGRAPHUTILS_H_
#define _RD_SUBGRAPHUTILS_H_
#include "Subgraphs.h"
#include <boost/tuple/tuple.hpp>
#include <cstdint>
namespace RDKit {
class ROMol;
namespace Subgraphs {
//! used to return path discriminators (three unsigned ints):
typedef boost::tuples::tuple<std::uint32_t, std::uint32_t, std::uint32_t>
DiscrimTuple;
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);
// Return the list of bond that connect a list of atoms
// ASSUMPTION: the atoms specified in the list are connected
RDKIT_SUBGRAPHS_EXPORT PATH_TYPE bondListFromAtomList(const ROMol &mol,
const PATH_TYPE &atomIds);
// create a new molecule object from a part of molecule "mol". The part of
// of the molecule is specified as a list of bonds in "path".
// the optional argument "useQuery" will set all the bond and atoms in the
// the new molecule to "QueryAtoms" and "QueryBonds" instead of regular Atoms
// and Bonds
// atomIdxMap provides a mapping between the atomsIds in mol to the atomIds in
// the newly created sub-molecule (the molecule that is returned)
RDKIT_SUBGRAPHS_EXPORT ROMol *pathToSubmol(const ROMol &mol,
const PATH_TYPE &path, bool useQuery,
std::map<int, int> &atomIdxMap);
RDKIT_SUBGRAPHS_EXPORT ROMol *pathToSubmol(const ROMol &mol,
const PATH_TYPE &path,
bool useQuery = false);
} // end of namespace Subgraphs
} // namespace RDKit
#endif
RDKIT_SUBGRAPHS_EXPORT
#define RDKIT_SUBGRAPHS_EXPORT
Definition: export.h:658
RDKit::Subgraphs::uniquifyPaths
RDKIT_SUBGRAPHS_EXPORT PATH_LIST uniquifyPaths(const ROMol &mol, const PATH_LIST &allPathsb, bool useBO=true)
RDKit::Subgraphs::DiscrimTuple
boost::tuples::tuple< std::uint32_t, std::uint32_t, std::uint32_t > DiscrimTuple
used to return path discriminators (three unsigned ints):
Definition: SubgraphUtils.h:24
RDKit::ROMol
Definition: ROMol.h:171
RDKit::Subgraphs::bondListFromAtomList
RDKIT_SUBGRAPHS_EXPORT PATH_TYPE bondListFromAtomList(const ROMol &mol, const PATH_TYPE &atomIds)
RDKit::Subgraphs::calcPathDiscriminators
RDKIT_SUBGRAPHS_EXPORT DiscrimTuple calcPathDiscriminators(const ROMol &mol, const PATH_TYPE &path, bool useBO=true, std::vector< std::uint32_t > *extraInvars=0)
RDKit
Std stuff.
Definition: Atom.h:30
RDKit::PATH_LIST
std::list< PATH_TYPE > PATH_LIST
Definition: Subgraphs.h:42
RDKit::Subgraphs::pathToSubmol
RDKIT_SUBGRAPHS_EXPORT ROMol * pathToSubmol(const ROMol &mol, const PATH_TYPE &path, bool useQuery, std::map< int, int > &atomIdxMap)
Subgraphs.h
functionality for finding subgraphs and paths in molecules
RDKit::PATH_TYPE
std::vector< int > PATH_TYPE
Definition: Subgraphs.h:37
export.h