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39 lines
1.0 KiB
C++
39 lines
1.0 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/QueryOps.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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using namespace RDKit;
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TEST_CASE(
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"github #6106: Dummy atoms should not be considered to be metals for M and MH queries") {
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const auto m = "C*[Fe]"_smiles;
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REQUIRE(m);
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SECTION("M") {
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std::unique_ptr<ATOM_OR_QUERY> q(makeMAtomQuery());
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REQUIRE(q);
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CHECK(!q->Match(m->getAtomWithIdx(0)));
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CHECK(!q->Match(m->getAtomWithIdx(1)));
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CHECK(q->Match(m->getAtomWithIdx(2)));
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}
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SECTION("MH") {
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std::unique_ptr<ATOM_OR_QUERY> q(makeMHAtomQuery());
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REQUIRE(q);
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CHECK(!q->Match(m->getAtomWithIdx(0)));
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CHECK(!q->Match(m->getAtomWithIdx(1)));
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CHECK(q->Match(m->getAtomWithIdx(2)));
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}
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}
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