mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
2957ab4576
* switch to catch2 v3 Fixes #6894 * fix a couple of problems noticed in the CI builds * more warning cleanup * changes in response to review
39 lines
1.0 KiB
C++
39 lines
1.0 KiB
C++
//
|
|
// 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 <catch2/catch_all.hpp>
|
|
|
|
#include <GraphMol/RDKitBase.h>
|
|
#include <GraphMol/QueryOps.h>
|
|
#include <GraphMol/SmilesParse/SmilesParse.h>
|
|
|
|
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<ATOM_OR_QUERY> 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<ATOM_OR_QUERY> q(makeMHAtomQuery());
|
|
REQUIRE(q);
|
|
CHECK(!q->Match(m->getAtomWithIdx(0)));
|
|
CHECK(!q->Match(m->getAtomWithIdx(1)));
|
|
CHECK(q->Match(m->getAtomWithIdx(2)));
|
|
}
|
|
}
|