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//
// Copyright (C) 2021 Greg Landrum
// @@ 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 <RDGeneral/test.h>
#include "catch.hpp"
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MolPickler.h>
#include <GraphMol/FileParsers/FileParsers.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmartsWrite.h>
#include "MolInterchange.h"
using namespace RDKit;
TEST_CASE("queries to JSON", "[query]") {
SECTION("SMARTS 1") {
auto mol = "C[cH]:[#7+]"_smarts;
REQUIRE(mol);
auto json = MolInterchange::MolToJSONData(*mol);
// no implicit Hs added with queries
CHECK(json.find("{\"impHs\":3}") == std::string::npos);
CHECK(json.find("\"descr\":\"AtomHCount\"") != std::string::npos);
auto nmols = MolInterchange::JSONDataToMols(json);
CHECK(nmols.size() == 1);
CHECK(MolToSmarts(*nmols[0]) == MolToSmarts(*mol));
}
SECTION("Recursive SMARTS 1") {
auto mol = "[C;R2]=,#!@[$(CO),r6]"_smarts;
REQUIRE(mol);
auto json = MolInterchange::MolToJSONData(*mol);
CHECK(json.find("\"subquery\":") != std::string::npos);
auto nmols = MolInterchange::JSONDataToMols(json);
CHECK(nmols.size() == 1);
CHECK(MolToSmarts(*nmols[0]) == MolToSmarts(*mol));
}
SECTION("mol blocks") {
auto mol = R"CTAB(
Mrv2102 04092105442D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 5 4 0 0 0
M V30 BEGIN ATOM
M V30 1 Q -1.4583 0.4583 0 0
M V30 2 C -0.1247 1.2283 0 0
M V30 3 C 1.209 0.4583 0 0
M V30 4 C 2.5427 1.2283 0 0
M V30 5 C 1.209 -1.0817 0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 5 2 3
M V30 4 1 3 5 TOPO=2
M V30 END BOND
M V30 END CTAB
M END
)CTAB"_ctab;
REQUIRE(mol);
auto json = MolInterchange::MolToJSONData(*mol);
CHECK(json.find("\"type\":\"Q\"") != std::string::npos);
auto ps = MolInterchange::JSONParseParameters();
ps.useHCounts = false;
auto nmols = MolInterchange::JSONDataToMols(json, ps);
CHECK(nmols.size() == 1);
auto mb = MolToV3KMolBlock(*nmols[0]);
CHECK(mb.find(" Q ") != std::string::npos);
CHECK(mb.find("TOPO=2") != std::string::npos);
}
}
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