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//
// 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 <GraphMol/SynthonSpaceSearch/SearchResults.h>
namespace RDKit::SynthonSpaceSearch {
SearchResults::SearchResults(std::vector<std::unique_ptr<ROMol>> &&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<std::string>(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<std::string>(common_properties::_Name));
it == d_molNames.end()) {
d_molNames.insert(mol->getProp<std::string>(common_properties::_Name));
d_hitMolecules.emplace_back(std::move(mol));
}
}
other.d_hitMolecules.clear();
other.d_maxNumResults = 0;
}
} // namespace RDKit::SynthonSpaceSearch
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