/// Tests the code in the docs
// to make sure it compiles.
void docTest() {
BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
BOOST_LOG(rdErrorLog) << " Testing C++ docs" << std::endl;
ROMol *q = SmartsToMol("C-1-C-C-O-C(-[O])(-[N])1");
ROMol *m = SmilesToMol("C1CCO[C@@](N)(O)1");
ROMol &query = *q;
ROMol &mol = *m;
{
SubstructLibrary lib;
lib.addMol(mol);
std::vector<unsigned int> results = lib.getMatches(query);
for (std::vector<unsigned int>::const_iterator matchIndex = results.begin();
matchIndex != results.end(); ++matchIndex) {
boost::shared_ptr<ROMol> match = lib.getMol(*matchIndex);
}
}
{
boost::shared_ptr<CachedTrustedSmilesMolHolder> molHolder =
boost::make_shared<CachedTrustedSmilesMolHolder>();
boost::shared_ptr<PatternHolder> patternHolder =
boost::make_shared<PatternHolder>();
SubstructLibrary lib(molHolder, patternHolder);
lib.addMol(mol);
}
{
boost::shared_ptr<CachedTrustedSmilesMolHolder> molHolder =
boost::make_shared<CachedTrustedSmilesMolHolder>();
boost::shared_ptr<PatternHolder> patternHolder =
boost::make_shared<PatternHolder>();
// the PatternHolder instance is able to make fingerprints.
// These, of course, can be read from a file. For demonstration
// purposes we construct them here.
const std::string trustedSmiles = "c1ccccc1";
ROMol *m = SmilesToMol(trustedSmiles);
const ExplicitBitVect *bitVector = patternHolder->makeFingerprint(*m);
// The trusted smiles and bitVector can be read from any source.
// This is the fastest way to load a substruct library.
molHolder->addSmiles(trustedSmiles);
patternHolder->addFingerprint(*bitVector);
SubstructLibrary lib(molHolder, patternHolder);
delete m;
delete bitVector;
}
delete q;
delete m;
BOOST_LOG(rdErrorLog) << " Done (C++ doc tests)" << std::endl;
}
void test1() {
BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
BOOST_LOG(rdErrorLog) << " Test1" << std::endl;
std::string fName = getenv("RDBASE");
fName += "/Data/NCI/first_200.props.sdf";
SDMolSupplier suppl(fName);
SubstructLibrary ssslib;
while (!suppl.atEnd()) {
ROMol *mol = nullptr;
try {
mol = suppl.next();
} catch (...) {
continue;
}
if (!mol) continue;
ssslib.addMol(*mol);
delete mol;
}
{
ROMol *query = SmartsToMol("[#6;$([#6]([#6])[!#6])]");
runTest(ssslib, *query, 1);
#ifdef RDK_TEST_MULTITHREADED
runTest(ssslib, *query, -1);
#endif
delete query;
}
{
ROMol *query = SmartsToMol("[$([O,S]-[!$(*=O)])]");
runTest(ssslib, *query, 1);
#ifdef RDK_TEST_MULTITHREADED
runTest(ssslib, *query, -1);
#endif
delete query;
}
BOOST_LOG(rdErrorLog) << " done" << std::endl;
}