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bb066c43f4
* fix aliasing bug in MultithreadedSDMolSupplier * update GeneralFileReader to v2 API * add backwards incompatibility note * v1 of this * The helper function needs to be inline * forgot the tests * allow non-threadsafe builds * MultithreadedMolSuppliers can now be destroyed without being used. This was previously not possible * add callbacks to the multithreaded readers * document the new functions * switch to storing the queues in unique_ptrs * does not work * only do those tests when in MT mode * more generalfilereader cleanup * tests pass * passes tests * extremely basic python wrapper * better wrapper * does not work * tests pass * test data * fix failing test on ARM macs we need to followup on why the wedging is different here * move some stuff to the cpp file the idea is to have the windows DLL builds not break * fix(?) win64 linkage problems * remove a warning in non-multi-threaded builds * fix non-multi-threaded work * well, at least local windows builds work * remove duplicated code * refactoring simplification? * simplify mutext handling * review suggestions
52 lines
1.5 KiB
C++
52 lines
1.5 KiB
C++
//
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// Copyright (C) 2024 Greg Landrum and other RDKit contributors
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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 <catch2/catch_all.hpp>
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#include "RDGeneral/test.h"
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MolProcessing/Processing.h>
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#include <RDGeneral/RDLog.h>
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using namespace RDKit;
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TEST_CASE("getFingerprintsForMolsInFile") {
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std::string dirName = getenv("RDBASE");
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dirName += "/Data/NCI/";
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SECTION("SDF") {
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std::string fileName = dirName + "first_200.props.sdf";
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auto res = MolProcessing::getFingerprintsForMolsInFile<>(fileName);
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CHECK(res.size() == 200);
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for (auto i = 0u; i < res.size(); ++i) {
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INFO(i);
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CHECK(res[i]);
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}
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}
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SECTION("SMILES") {
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std::string fileName = dirName + "first_5K.smi";
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GeneralMolSupplier::SupplierOptions options;
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options.titleLine = false;
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boost::logging::disable_logs("rdApp.*");
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{
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auto res =
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MolProcessing::getFingerprintsForMolsInFile<>(fileName, options);
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CHECK(res.size() == 4999);
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}
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{
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RDKit::GeneralMolSupplier::SupplierOptions options;
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options.numWriterThreads = 1;
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options.titleLine = false;
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auto res = RDKit::MolProcessing::getFingerprintsForMolsInFile<>(fileName,
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options);
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CHECK(res.size() == 4999);
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}
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}
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} |