10 #ifndef RGROUP_MATCH_DATA
11 #define RGROUP_MATCH_DATA
15 typedef boost::shared_ptr<RGroupData>
RData;
29 rgroups(std::move(input_rgroups)),
33 auto rGroupsString = std::accumulate(
35 [](std::string s,
const std::pair<int, RData>& rgroup) {
36 return std::move(s) +
"\n\t(" + std::to_string(rgroup.first) +
':' +
37 rgroup.second->toString() +
')';
40 ss <<
"Match coreIdx " <<
core_idx <<
" missing count "
boost::shared_ptr< RGroupData > RData
std::map< int, RData > R_DECOMP
boost::shared_ptr< ROMol > ROMOL_SPTR
RGroupMatch is the decomposition for a single molecule.
RGroupMatch(size_t core_index, size_t numberMissingUserRGroups, R_DECOMP input_rgroups, ROMOL_SPTR matchedCore)
size_t numberMissingUserRGroups
std::string toString() const