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SearchResults.h
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//
// Copyright (C) David Cosgrove 2024.
//
// @@ 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.
//
#ifndef RDKIT_SYNTHONSPACE_SEARCHRESULTS_H
#define RDKIT_SYNTHONSPACE_SEARCHRESULTS_H
#include <functional>
#include <boost/unordered/unordered_flat_set.hpp>
#include <RDGeneral/export.h>
#include <GraphMol/ROMol.h>
namespace RDKit::SynthonSpaceSearch {
// takes vector of search results; returns true if enough hits have been
// returned, false if the search should continue.
// Invoking the callback transfers ownership of the molecules to the
// callee, which avoids an extra copy of the molecule.
using SearchResultCallback =
std::function<bool(std::vector<std::unique_ptr<ROMol>> &)>;
// A class holding a set of results from a search. Contains the hit
// molecules and information about how the search progressed, whether
// it timed out etc.
class RDKIT_SYNTHONSPACESEARCH_EXPORT SearchResults {
public:
explicit SearchResults() : d_maxNumResults(0) {}
SearchResults(std::vector<std::unique_ptr<ROMol>> &&mols,
std::uint64_t maxNumRes, bool timedOut, bool cancelled);
SearchResults(const SearchResults &other);
SearchResults(SearchResults &&other) = default;
~SearchResults() = default;
SearchResults &operator=(const SearchResults &other);
SearchResults &operator=(SearchResults &&other) = default;
/*!
* Returns the upper bound on the number of results the search might return.
* There may be fewer than this in practice for several reasons such as
* duplicate reagent sets being removed or the final product not matching the
* query even though the synthons suggested it would.
*
* @return int
*/
std::uint64_t getMaxNumResults() const { return d_maxNumResults; }
/*!
* Returns the hit molecules from the search. Not necessarily all
* those possible, just the maximum number requested.
*
* @return std::vector<std::unique_ptr<ROMol>>
*/
const std::vector<std::unique_ptr<ROMol>> &getHitMolecules() const {
return d_hitMolecules;
}
/*!
* Returns whether the search timed out or not,
* @return bool
*/
bool getTimedOut() const { return d_timedOut; }
/*!
* Returns whether the search was cancelled or not,
* @return bool
*/
bool getCancelled() const { return d_cancelled; }
// Merge other into this, keeping only molecules with unique
// names and destroying contents of other on exit.
void mergeResults(SearchResults &other);
private:
std::vector<std::unique_ptr<ROMol>> d_hitMolecules;
// Only used when merging in another set, so will be
// filled in then if needed, empty otherwise.
boost::unordered_flat_set<std::string> d_molNames;
std::uint64_t d_maxNumResults;
bool d_timedOut{false};
bool d_cancelled{false};
};
} // namespace RDKit::SynthonSpaceSearch
#endif // RDKIT_SYNTHONSPACE_SEARCHRESULTS_H
ROMol.h
Defines the primary molecule class ROMol as well as associated typedefs.
RDKit::SynthonSpaceSearch::SearchResults::getHitMolecules
const std::vector< std::unique_ptr< ROMol > > & getHitMolecules() const
Definition SearchResults.h:58
RDKit::SynthonSpaceSearch::SearchResults::getMaxNumResults
std::uint64_t getMaxNumResults() const
Definition SearchResults.h:51
RDKit::SynthonSpaceSearch::SearchResults::~SearchResults
~SearchResults()=default
RDKit::SynthonSpaceSearch::SearchResults::operator=
SearchResults & operator=(SearchResults &&other)=default
RDKit::SynthonSpaceSearch::SearchResults::SearchResults
SearchResults(const SearchResults &other)
RDKit::SynthonSpaceSearch::SearchResults::operator=
SearchResults & operator=(const SearchResults &other)
RDKit::SynthonSpaceSearch::SearchResults::mergeResults
void mergeResults(SearchResults &other)
RDKit::SynthonSpaceSearch::SearchResults::getCancelled
bool getCancelled() const
Definition SearchResults.h:71
RDKit::SynthonSpaceSearch::SearchResults::SearchResults
SearchResults()
Definition SearchResults.h:33
RDKit::SynthonSpaceSearch::SearchResults::SearchResults
SearchResults(std::vector< std::unique_ptr< ROMol > > &&mols, std::uint64_t maxNumRes, bool timedOut, bool cancelled)
RDKit::SynthonSpaceSearch::SearchResults::SearchResults
SearchResults(SearchResults &&other)=default
RDKit::SynthonSpaceSearch::SearchResults::getTimedOut
bool getTimedOut() const
Definition SearchResults.h:66
export.h
RDKIT_SYNTHONSPACESEARCH_EXPORT
#define RDKIT_SYNTHONSPACESEARCH_EXPORT
Definition export.h:585
RDKit::SynthonSpaceSearch
Definition MemoryMappedFileReader.h:19
RDKit::SynthonSpaceSearch::SearchResultCallback
std::function< bool(std::vector< std::unique_ptr< ROMol > > &)> SearchResultCallback
Definition SearchResults.h:25