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//
// 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>
#ifdef RDK_BUILD_THREADSAFE_SSS
#include <future>
#include <thread>
#endif
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MolPickler.h>
#include <GraphMol/QueryAtom.h>
#include <GraphMol/QueryBond.h>
#include <GraphMol/Chirality.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <GraphMol/SmilesParse/SmartsWrite.h>
using namespace RDKit::v2;
TEST_CASE("v2 basics") {
{
auto mol = SmilesParse::MolFromSmiles("CCO[H]");
REQUIRE(mol);
CHECK(mol->getNumAtoms() == 3);
}
{
SmilesParse::SmilesParserParams ps;
ps.removeHs = false;
auto mol = SmilesParse::MolFromSmiles("CCO[H]", ps);
REQUIRE(mol);
CHECK(mol->getNumAtoms() == 4);
}
{
auto mol = SmilesParse::MolFromSmarts("[H]CC[R]");
REQUIRE(mol);
CHECK(mol->getNumAtoms() == 4);
}
{
SmilesParse::SmartsParserParams ps;
ps.mergeHs = true;
auto mol = SmilesParse::MolFromSmarts("[H]CC[R]", ps);
REQUIRE(mol);
CHECK(mol->getNumAtoms() == 3);
}
{
auto atm = SmilesParse::AtomFromSmiles("C");
REQUIRE(atm);
}
{
auto bnd = SmilesParse::BondFromSmiles("-");
REQUIRE(bnd);
}
{
auto atm = SmilesParse::AtomFromSmarts("[R]");
REQUIRE(atm);
}
{
auto bnd = SmilesParse::BondFromSmarts("@");
REQUIRE(bnd);
}
}
TEST_CASE("handling of aromatic Al in SMILES") {
SECTION("basics") {
auto mol = SmilesParse::MolFromSmiles("[Al+]1cccccccccc1");
REQUIRE(mol);
auto smi = RDKit::MolToSmiles(*mol);
CHECK(smi.find("Al") != std::string::npos);
}
}
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