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//
// Copyright (C) 2014 Novartis Institutes for BioMedical Research
//
// @@ 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.
//
// graph topology in terms of indeces in source molecule
#include <RDGeneral/export.h>
#pragma once
#include <boost/graph/adjacency_list.hpp>
namespace RDKit {
namespace FMCS {
typedef unsigned AtomIdx_t;
typedef unsigned BondIdx_t;
typedef boost::adjacency_list<boost::vecS, boost::vecS, boost::undirectedS,
AtomIdx_t, BondIdx_t> Graph_t;
class RDKIT_FMCS_EXPORT Graph : public Graph_t {
public:
typedef edge_iterator EDGE_ITER;
typedef std::pair<EDGE_ITER, EDGE_ITER> BOND_ITER_PAIR;
void addAtom(unsigned atom) {
Graph::vertex_descriptor which = boost::add_vertex(*this);
(*this)[which] = atom;
}
void addBond(unsigned bond, unsigned beginAtom, unsigned endAtom) {
bool res;
Graph_t::edge_descriptor which;
boost::tie(which, res) = boost::add_edge(beginAtom, endAtom, *this);
(*this)[which] = bond;
}
};
}
}
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