14 #include <boost/graph/adjacency_list.hpp>
20 typedef boost::adjacency_list<boost::vecS, boost::vecS, boost::undirectedS,
30 Graph::vertex_descriptor which = boost::add_vertex(*
this);
31 (*this)[which] = atom;
33 void addBond(
unsigned bond,
unsigned beginAtom,
unsigned endAtom) {
35 Graph_t::edge_descriptor which;
36 boost::tie(which, res) = boost::add_edge(beginAtom, endAtom, *
this);
37 (*this)[which] = bond;
void addBond(unsigned bond, unsigned beginAtom, unsigned endAtom)
std::pair< EDGE_ITER, EDGE_ITER > BOND_ITER_PAIR
void addAtom(unsigned atom)
#define RDKIT_FMCS_EXPORT
boost::adjacency_list< boost::vecS, boost::vecS, boost::undirectedS, AtomIdx_t, BondIdx_t > Graph_t