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#define BOOST_TEST_MODULE Test_smilesparser
#include <boost/filesystem.hpp>
#include <boost/test/unit_test.hpp>
#include "../sketcherMinimizer.h"
#include "coordgenBasicSMILES.h"
using namespace schrodinger;
static std::unique_ptr<sketcherMinimizerMolecule> operator"" _smiles(const char * smiles, size_t len)
{
return std::unique_ptr<sketcherMinimizerMolecule>(approxSmilesParse({smiles, len}));
}
BOOST_AUTO_TEST_CASE(Basics)
{
auto mol = "CCCC"_smiles;
BOOST_TEST(mol->getAtoms().size() == 4);
mol = "CNO"_smiles;
auto& atoms = mol->getAtoms();
auto c = atoms[0];
auto n = atoms[1];
auto o = atoms[2];
BOOST_TEST(c->getAtomicNumber() == 6);
BOOST_TEST(n->getAtomicNumber() == 7);
BOOST_TEST(o->getAtomicNumber() == 8);
BOOST_TEST(c->isNeighborOf(n));
BOOST_TEST(n->isNeighborOf(o));
BOOST_TEST(!c->isNeighborOf(o));
}
BOOST_AUTO_TEST_CASE(Rings)
{
// 4 membered ring with a tail
auto mol = "C1CCC1C"_smiles;
BOOST_TEST(mol->getAtoms().size() == 5);
BOOST_TEST(mol->getBonds().size() == 5);
BOOST_TEST(mol->getAtoms()[0]->isNeighborOf(mol->getAtoms()[3]));
}
BOOST_AUTO_TEST_CASE(Branching)
{
auto mol = "CC(C)(C)C"_smiles;
BOOST_TEST(mol->getAtoms()[1]->getBonds().size() == 4);
mol = "CC(C)(CC)C"_smiles;
BOOST_TEST(mol->getAtoms()[3]->getBonds().size() == 2);
}
BOOST_AUTO_TEST_CASE(BondOrder)
{
auto mol = "C=C"_smiles;
BOOST_TEST(mol->getBonds()[0]->getBondOrder() == 2);
}
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