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Fixes #2830 (#2831)

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* Fixes #2830

* Reenable tests

* Response to review

* Add more tests and C++ tests
This commit is contained in:
Brian Kelley
2019-12-15 00:42:31 -05:00
committed by Greg Landrum
parent d714f5128f
commit c3db12e097
5 changed files with 103 additions and 11 deletions
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25
Code/GraphMol/SubstructLibrary/substructLibraryTest.cpp
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@@ -371,6 +371,30 @@ void docTest() {
BOOST_LOG(rdErrorLog) << " Done (C++ doc tests)" << std::endl;
}
void ringTest() {
BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
BOOST_LOG(rdErrorLog) << " Testing C++ ring query" << std::endl;
std::unique_ptr<ROMol> q(SmartsToMol("[C&R1]"));
std::unique_ptr<ROMol> q2(SmartsToMol("C@C"));
std::unique_ptr<ROMol> m(SmilesToMol("C1CCO[C@@](N)(O)1"));
boost::shared_ptr<CachedTrustedSmilesMolHolder> molHolder =
boost::make_shared<CachedTrustedSmilesMolHolder>();
boost::shared_ptr<PatternHolder> patternHolder =
boost::make_shared<PatternHolder>();
SubstructLibrary lib(molHolder, patternHolder);
lib.addMol(*m.get());
std::vector<unsigned int> results = lib.getMatches(*q.get());
TEST_ASSERT(results.size() == 1);
results = lib.getMatches(*q2.get());
TEST_ASSERT(results.size() == 1);
BOOST_LOG(rdErrorLog) << " Done (C++ ring query tests)" << std::endl;
}
int main() {
RDLog::InitLogs();
#if 1
@@ -379,6 +403,7 @@ int main() {
test3();
test4();
docTest();
ringTest();
#endif
return 0;
}