mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
8892fb160a
* make sure that we can build without boost iostreams or seralization adds some "private" variables on the python side to check for these compilation flags * get out minimal cmake version correct * get minimallib js building installs an up-to-date cmake also updates the version of boost being used for the minimallib adds extra argument to allow the repo to be specified
46 lines
1.2 KiB
C++
46 lines
1.2 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/MolBundle.h>
|
|
#include <GraphMol/SmilesParse/SmilesParse.h>
|
|
#include <GraphMol/SmilesParse/SmilesWrite.h>
|
|
#include <algorithm>
|
|
|
|
using namespace RDKit;
|
|
|
|
#ifdef RDK_USE_BOOST_SERIALIZATION
|
|
|
|
TEST_CASE("MolBundle serialization") {
|
|
SECTION("basics") {
|
|
MolBundle bundle;
|
|
bundle.addMol(ROMOL_SPTR(SmilesToMol("CCC")));
|
|
bundle.addMol(ROMOL_SPTR(SmilesToMol("CCN")));
|
|
CHECK(!bundle.empty());
|
|
auto pkl = bundle.serialize();
|
|
MolBundle nbundle(pkl);
|
|
REQUIRE(bundle.size() == nbundle.size());
|
|
for (auto i = 0u; i < bundle.size(); ++i) {
|
|
CHECK(MolToSmiles(*bundle[i]) == MolToSmiles(*nbundle[i]));
|
|
}
|
|
}
|
|
SECTION("empty") {
|
|
MolBundle bundle;
|
|
CHECK(bundle.empty());
|
|
auto pkl = bundle.serialize();
|
|
MolBundle nbundle(pkl);
|
|
REQUIRE(bundle.size() == nbundle.size());
|
|
}
|
|
}
|
|
#else
|
|
TEST_CASE("MolBundle serialization") {}
|
|
#endif |