mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
38 lines
1018 B
C++
38 lines
1018 B
C++
//
|
|
// Copyright (C) David Cosgrove and other RDKit contributors 2026.
|
|
//
|
|
// @@ 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 <GraphMol/SmilesParse/SmilesParse.h>
|
|
|
|
#include "FMCS.h"
|
|
|
|
#include <catch2/catch_all.hpp>
|
|
|
|
using namespace RDKit;
|
|
|
|
TEST_CASE("Github9034") {
|
|
std::vector<ROMOL_SPTR> mols;
|
|
const char *smi[] = {
|
|
"C1CCCCC1",
|
|
"C1CCCC1",
|
|
};
|
|
|
|
for (auto &i : smi) {
|
|
mols.emplace_back(v2::SmilesParse::MolFromSmiles(i));
|
|
}
|
|
MCSParameters p;
|
|
p.Verbose = true;
|
|
p.StoreAll = true;
|
|
auto res = findMCS(mols, &p);
|
|
// The bug was a crash caused by p.Verbose = true. So the real test
|
|
// is whether this completes correctly, but check a few things.
|
|
CHECK(res.DegenerateSmartsQueryMolDict.size() == 4);
|
|
for (const auto &r : res.DegenerateSmartsQueryMolDict) {
|
|
CHECK(r.second->getNumAtoms() == 5);
|
|
}
|
|
} |