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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/QSAR/simpleBase.h>
#include <BALL/FORMAT/SDFile.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/molecule.h>
///////////////////////////
START_TEST(SimpleBase)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
SDFile infile(BALL_TEST_DATA_PATH(descriptors_test.sdf));
System S;
infile >> S;
infile.close();
Molecule * molecule;
Size limit = S.countMolecules();
CHECK(SimpleBase)
SimpleBase sb;
S.apply(sb);
for (Size i=0;i!=limit;++i)
{
molecule = S.getMolecule(i);
// atom descripors
TEST_EQUAL(molecule->hasProperty("NumberOfAtoms"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfHydrogen"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfBoron"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfCarbon"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfNitrogen"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfOxygen"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfFlourine"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfPhosphorus"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfSulfur"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfChlorine"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfBromine"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfIodine"), true);
TEST_EQUAL(molecule->hasProperty("FormalCharge"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfHydrogenBondAcceptors"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfHydrogenBondDonors"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfHydrophobicAtoms"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfHeavyAtoms"), true);
TEST_EQUAL(molecule->hasProperty("MeanAtomInformationContent"), true);
TEST_EQUAL(molecule->hasProperty("MolecularWeight"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfAromaticAtoms"), true);
// bond descriptors
TEST_EQUAL(molecule->hasProperty("NumberOfSingleBonds"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfDoubleBonds"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfTripleBonds"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfAromaticBonds"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfBonds"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfHeavyBonds"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfRotatableBonds"), true);
TEST_EQUAL(molecule->hasProperty("NumberOfRotatableSingleBonds"), true);
TEST_EQUAL(molecule->hasProperty("AtomicPolarizabilities"), true);
TEST_EQUAL(molecule->hasProperty("BondPolarizabilities"), true);
TEST_EQUAL(molecule->hasProperty("PrincipalMomentOfInertia"), true);
TEST_EQUAL(molecule->hasProperty("PrincipalMomentOfInertiaX"), true);
TEST_EQUAL(molecule->hasProperty("PrincipalMomentOfInertiaY"), true);
TEST_EQUAL(molecule->hasProperty("PrincipalMomentOfInertiaZ"), true);
TEST_EQUAL(molecule->hasProperty("SizeOfSSSR"), true);
}
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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