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a26ea07d21
* backup, does not work * fix a copy-pasta typo remove debugging messages all tests pass here * last bit of modernization
30 lines
911 B
C++
30 lines
911 B
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 <GraphMol/RDKitBase.h>
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#include <GraphMol/MolOps.h>
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#include <GraphMol/test_fixtures.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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using namespace RDKit;
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TEST_CASE("github #7556: chiral sulfur in conjugated rings") {
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SECTION("as reported") {
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auto m = "CC1=CC(Cl)=CC2=C1N=[S@](C)N=C2N"_smiles;
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REQUIRE(m);
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CHECK(!m->getBondBetweenAtoms(8, 9)->getIsConjugated());
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CHECK(!m->getBondBetweenAtoms(9, 11)->getIsConjugated());
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REQUIRE(m->getAtomWithIdx(9)->getChiralTag() != Atom::CHI_UNSPECIFIED);
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}
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} |