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5861d503e5
* Add filters to hits. * Add safeSetattr to Python wrapper. * Fix chiral centres filter. * Defaults of -1 for int max filters. --------- Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
58 lines
1.9 KiB
C++
58 lines
1.9 KiB
C++
//
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// Copyright (C) David Cosgrove 2025.
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <GraphMol/SynthonSpaceSearch/SynthonSpaceHitSet.h>
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namespace RDKit::SynthonSpaceSearch {
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SynthonSpaceHitSet::SynthonSpaceHitSet(
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const SynthonSet &reaction, const std::vector<std::vector<size_t>> &stu,
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const std::vector<std::unique_ptr<ROMol>> &fragSet)
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: d_reaction(&reaction) {
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synthonsToUse.reserve(stu.size());
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const auto &synthons = reaction.getSynthons();
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for (size_t i = 0; i < stu.size(); ++i) {
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synthonsToUse.emplace_back();
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synthonsToUse[i].reserve(stu[i].size());
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for (size_t j = 0; j < stu[i].size(); ++j) {
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synthonsToUse[i].emplace_back(synthons[i][stu[i][j]]);
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}
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}
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frags.reserve(fragSet.size());
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std::transform(
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fragSet.begin(), fragSet.end(), std::back_inserter(frags),
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[](const std::unique_ptr<ROMol> &f) -> ROMol * { return f.get(); });
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numHits = std::accumulate(
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stu.begin(), stu.end(), size_t(1),
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[](const int prevRes, const std::vector<size_t> &s2) -> size_t {
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return prevRes * s2.size();
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});
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}
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SynthonSpaceFPHitSet::SynthonSpaceFPHitSet(
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const SynthonSet &reaction, const std::vector<std::vector<size_t>> &stu,
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const std::vector<std::unique_ptr<ROMol>> &fragSet)
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: SynthonSpaceHitSet(reaction, stu, fragSet) {
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synthonFPs.reserve(stu.size());
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for (size_t i = 0; i < stu.size(); ++i) {
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synthonFPs.emplace_back();
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synthonFPs[i].reserve(stu[i].size());
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const auto &sfps = reaction.getSynthons();
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for (size_t j = 0; j < stu[i].size(); ++j) {
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synthonFPs[i].emplace_back(sfps[i][stu[i][j]].second->getFP().get());
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}
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}
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addFP = reaction.getAddFP().get();
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subtractFP = reaction.getSubtractFP().get();
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}
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} // namespace RDKit::SynthonSpaceSearch
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