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76a32ef1ee
sortAndUniquifyToTry previously built a parallel vector of (index, string) pairs, sorted by string, erased duplicates, then rebuilt the original vector — O(N log N) with one heap allocation per candidate product. Replace with an erase-remove over a boost::unordered_flat_set<size_t> keyed on buildProductHash (boost::hash_combine over synthon IDs + reaction ID). Dedup is now O(N) average with no string allocations on the hot path. Also switch SearchResults::d_molNames from std::unordered_set<std::string> to boost::unordered_flat_set<std::string> for the same open-addressing cache locality benefit during mergeResults. Perf (42-rxn / 140B-product Freedom space, maxHits=3000, hitStart=1000, 9 queries; vanilla.log → 2unordered_flat_set.log): Benzene: 6.92s → 5.64s (−19%) Tolueneish: 6.19s → 5.07s (−18%) Acetaminophen: 4.50s → 3.63s (−19%) Allopurinol: 4.41s → 3.94s (−11%) Theophylline: 4.39s → 3.90s (−11%) Nicotine: 4.87s → 3.97s (−18%) Ciprofloxacin: 6.82s → 6.09s (−11%) Aspirin: 4.51s → 3.42s (−24%) Metoprolol: 5.11s → 4.07s (−20%) Total: 48.40s → 40.33s (−17%) Hit counts and MaxNumResults unchanged across all queries. Co-authored-by: Claude Sonnet 4.6 <noreply@anthropic.com>
91 lines
3.0 KiB
C++
91 lines
3.0 KiB
C++
//
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// Copyright (C) David Cosgrove 2024.
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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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#ifndef RDKIT_SYNTHONSPACE_SEARCHRESULTS_H
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#define RDKIT_SYNTHONSPACE_SEARCHRESULTS_H
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#include <functional>
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#include <boost/unordered/unordered_flat_set.hpp>
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#include <RDGeneral/export.h>
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#include <GraphMol/ROMol.h>
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namespace RDKit::SynthonSpaceSearch {
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// takes vector of search results; returns true if enough hits have been
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// returned, false if the search should continue.
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// Invoking the callback transfers ownership of the molecules to the
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// callee, which avoids an extra copy of the molecule.
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using SearchResultCallback =
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std::function<bool(std::vector<std::unique_ptr<ROMol>> &)>;
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// A class holding a set of results from a search. Contains the hit
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// molecules and information about how the search progressed, whether
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// it timed out etc.
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class RDKIT_SYNTHONSPACESEARCH_EXPORT SearchResults {
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public:
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explicit SearchResults() : d_maxNumResults(0) {}
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SearchResults(std::vector<std::unique_ptr<ROMol>> &&mols,
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std::uint64_t maxNumRes, bool timedOut, bool cancelled);
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SearchResults(const SearchResults &other);
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SearchResults(SearchResults &&other) = default;
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~SearchResults() = default;
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SearchResults &operator=(const SearchResults &other);
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SearchResults &operator=(SearchResults &&other) = default;
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/*!
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* Returns the upper bound on the number of results the search might return.
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* There may be fewer than this in practice for several reasons such as
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* duplicate reagent sets being removed or the final product not matching the
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* query even though the synthons suggested it would.
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*
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* @return int
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*/
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std::uint64_t getMaxNumResults() const { return d_maxNumResults; }
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/*!
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* Returns the hit molecules from the search. Not necessarily all
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* those possible, just the maximum number requested.
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*
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* @return std::vector<std::unique_ptr<ROMol>>
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*/
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const std::vector<std::unique_ptr<ROMol>> &getHitMolecules() const {
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return d_hitMolecules;
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}
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/*!
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* Returns whether the search timed out or not,
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* @return bool
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*/
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bool getTimedOut() const { return d_timedOut; }
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/*!
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* Returns whether the search was cancelled or not,
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* @return bool
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*/
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bool getCancelled() const { return d_cancelled; }
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// Merge other into this, keeping only molecules with unique
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// names and destroying contents of other on exit.
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void mergeResults(SearchResults &other);
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private:
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std::vector<std::unique_ptr<ROMol>> d_hitMolecules;
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// Only used when merging in another set, so will be
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// filled in then if needed, empty otherwise.
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boost::unordered_flat_set<std::string> d_molNames;
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std::uint64_t d_maxNumResults;
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bool d_timedOut{false};
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bool d_cancelled{false};
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};
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} // namespace RDKit::SynthonSpaceSearch
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#endif // RDKIT_SYNTHONSPACE_SEARCHRESULTS_H
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