// // Copyright (C) 2023 Greg Landrum and other RDKit contributors // // @@ All Rights Reserved @@ // This file is part of the RDKit. // The contents are covered by the terms of the BSD license // which is included in the file license.txt, found at the root // of the RDKit source tree. // #include #include #include #include using namespace RDKit; TEST_CASE( "github #6106: Dummy atoms should not be considered to be metals for M and MH queries") { const auto m = "C*[Fe]"_smiles; REQUIRE(m); SECTION("M") { std::unique_ptr q(makeMAtomQuery()); REQUIRE(q); CHECK(!q->Match(m->getAtomWithIdx(0))); CHECK(!q->Match(m->getAtomWithIdx(1))); CHECK(q->Match(m->getAtomWithIdx(2))); } SECTION("MH") { std::unique_ptr q(makeMHAtomQuery()); REQUIRE(q); CHECK(!q->Match(m->getAtomWithIdx(0))); CHECK(!q->Match(m->getAtomWithIdx(1))); CHECK(q->Match(m->getAtomWithIdx(2))); } }