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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/QSAR/aromaticityProcessor.h>
#include <BALL/FORMAT/SDFile.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/atom.h>
#include <BALL/KERNEL/bond.h>
#include <BALL/KERNEL/forEach.h>
#include <BALL/KERNEL/molecule.h>
#include <BALL/KERNEL/PTE.h>
///////////////////////////
START_TEST(AromaticityProcessor)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
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(AromaticityProcessor)
AromaticityProcessor ap;
S.apply(ap);
Size results[] = {0, 6, 0, 6, 6, 6, 0, 6, 0};
for (Size i=0;i!=limit;++i)
{
molecule = S.getMolecule(i);
// atoms
Size num_aro = 0;
AtomConstIterator a_it = molecule->beginAtom();
for (;a_it!=molecule->endAtom();++a_it)
{
if(a_it->hasProperty("IsAromatic"))
{
if (a_it->getProperty("IsAromatic").getBool())
{
++num_aro;
}
}
}
TEST_EQUAL(num_aro, results[i])
// bonds
a_it = molecule->beginAtom();
Atom::BondConstIterator b_it = a_it->beginBond();
num_aro = 0;
BALL_FOREACH_BOND(*molecule, a_it, b_it)
{
if (b_it->getOrder() == Bond::ORDER__AROMATIC)
{
++num_aro;
}
}
TEST_EQUAL(num_aro, results[i])
}
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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