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d5d4d194ec
* atropisomer handling added * fixed non-used variables, linking directives * BOOST LIB start/stop fixes, linking fix * Fixes for RDKIT CI errors * minimalLib fix * changed vector<enum> for java builds * check for extra chars in CIP labeling * removed wrong deprecated message * fix ostrstream output error? * restored _ChiralAtomRank to lowercase first letter * changes for merged master * Fixed catch label for new Catch package * update expected psql results * get swig wrappers building * restore MolFileStereochem to FileParsers * fix java wrapper for reapplyMolBlockWedging * some suggestions * move a couple functions out of Bond * Merge branch 'master' into pr/atropisomers2 * merged master * Renamed setStereoanyFromSquiggleBond * atropisomers in cdxml, rationalize atrop wedging, stereoGroups in drawMol * fix for CI build * attempt to fix java build in CI * attempt to fix java build in CI #2 * New routine to remove non-explicit 3D-geneated chirality * changed to use pair for atrop atoms and related bonds * Changes as per PR reviews * PR review respnses * PR review reponse - more * Fix merge from master * fixing java ci after merge * Updated the help doc for atripisomers * update the atropisomer docs * improve the images * add the source CXSMILES --------- Co-authored-by: greg landrum <greg.landrum@gmail.com>
47 lines
1.3 KiB
C++
47 lines
1.3 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 <catch2/catch_all.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 <GraphMol/Chirality.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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#else
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TEST_CASE("MolBundle serialization") {}
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#endif |