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e944b8e9cb
* bring over XQMol.h * bring XQMol over for a separate PR * backup... need to move these files * refactor * substruct * oops * testing basics * basic tests * more test * more testing * add empty() method to MolBundle * easy creation of ExtendedQueryMols * SRU test * reorg * the MolEnumerator should clear out residual reaction properties * support to/from JSON * cleanup * first past at python wrappers put the new code in a namespace * less stupid names more tests * undo some unnecessary changes * remove compiler warning * release GIL during hasSubstructMatch too * support adjustQueryProperties * support toggling which operations apply Fix the tautomer tests to include a molecule which actually requires the tautomer matching
44 lines
1.2 KiB
C++
44 lines
1.2 KiB
C++
//
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// Copyright (C) 2023 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 "catch.hpp"
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MolBundle.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <algorithm>
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using namespace RDKit;
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#ifdef RDK_USE_BOOST_SERIALIZATION
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TEST_CASE("MolBundle serialization") {
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SECTION("basics") {
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MolBundle bundle;
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bundle.addMol(ROMOL_SPTR(SmilesToMol("CCC")));
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bundle.addMol(ROMOL_SPTR(SmilesToMol("CCN")));
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CHECK(!bundle.empty());
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auto pkl = bundle.serialize();
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MolBundle nbundle(pkl);
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REQUIRE(bundle.size() == nbundle.size());
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for (auto i = 0u; i < bundle.size(); ++i) {
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CHECK(MolToSmiles(*bundle[i]) == MolToSmiles(*nbundle[i]));
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}
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}
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SECTION("empty") {
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MolBundle bundle;
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CHECK(bundle.empty());
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auto pkl = bundle.serialize();
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MolBundle nbundle(pkl);
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REQUIRE(bundle.size() == nbundle.size());
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}
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}
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#endif |