77 for (match_V_t::const_iterator
mit = match.begin();
mit != match.end();
84 for (std::vector<const Bond*>::const_iterator bond =
85 seed.MoleculeFragment.Bonds.begin();
86 bond != seed.MoleculeFragment.Bonds.end(); bond++) {
87 unsigned i = (*bond)->getBeginAtomIdx();
88 unsigned j = (*bond)->getEndAtomIdx();
class for representing a bond
unsigned int getIdx() const
returns our index within the ROMol
unsigned int getNumBonds(bool onlyHeavy=1) const
returns our number of Bonds
unsigned int getNumAtoms() const
returns our number of atoms
std::vector< std::pair< FMCS::Graph::vertex_descriptor, FMCS::Graph::vertex_descriptor > > match_V_t
bool rdvalue_is(const RDValue_cast_t)
std::vector< bool > VisitedTargetBonds
std::vector< unsigned > TargetAtomIdx
TargetMatch(const TargetMatch &src)
TargetMatch & operator=(const TargetMatch &src)
std::vector< bool > VisitedTargetAtoms
void init(const Seed &seed, const match_V_t &match, const ROMol &query, const Target &target)
std::vector< unsigned > TargetBondIdx