// // Copyright (C) David Cosgrove 2025. // // @@ 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 namespace RDKit::SynthonSpaceSearch { SearchResults::SearchResults(std::vector> &&mols, const std::uint64_t maxNumRes, bool timedOut, bool cancelled) : d_maxNumResults(maxNumRes), d_timedOut(timedOut), d_cancelled(cancelled) { d_hitMolecules = std::move(mols); mols.clear(); } SearchResults::SearchResults(const SearchResults &other) : d_maxNumResults(other.d_maxNumResults), d_timedOut(other.d_timedOut), d_cancelled(other.d_cancelled) { for (const auto &hm : other.d_hitMolecules) { d_hitMolecules.emplace_back(new ROMol(*hm)); } } void SearchResults::mergeResults(SearchResults &other) { d_maxNumResults += other.d_maxNumResults; if (other.d_timedOut) { d_timedOut = true; } if (other.d_cancelled) { d_cancelled = true; } if (d_molNames.empty()) { for (const auto &mol : d_hitMolecules) { d_molNames.insert(mol->getProp(common_properties::_Name)); } } d_hitMolecules.reserve(d_hitMolecules.size() + other.d_hitMolecules.size()); for (auto &mol : other.d_hitMolecules) { if (auto it = d_molNames.find( mol->getProp(common_properties::_Name)); it == d_molNames.end()) { d_molNames.insert(mol->getProp(common_properties::_Name)); d_hitMolecules.emplace_back(std::move(mol)); } } other.d_hitMolecules.clear(); other.d_maxNumResults = 0; } } // namespace RDKit::SynthonSpaceSearch