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Fixes #3881 (#3882)

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This commit is contained in:
Brian Kelley
2021-03-05 22:36:14 -05:00
committed by GitHub
parent 8620083cf7
commit 198c7c60e5
2 changed files with 17 additions and 0 deletions
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12
Code/GraphMol/SubstructLibrary/substructLibraryTest.cpp
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@@ -715,6 +715,17 @@ void testTautomerQueries() {
TEST_ASSERT(matches2.size() == 1);
}
void github3881() {
BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
BOOST_LOG(rdErrorLog) << " github3881 recursive smarts with rings " << std::endl;
boost::shared_ptr<CachedTrustedSmilesMolHolder> mols(
new CachedTrustedSmilesMolHolder());
mols->addSmiles("c1ccccc1S(=O)(=O)Cl");
SubstructLibrary sss(mols);
auto pat = "[$(S-!@[#6]):2](=O)(=O)(Cl)"_smarts;
TEST_ASSERT(sss.getMatches(*pat).size()==1);
}
int main() {
RDLog::InitLogs();
#if 1
@@ -734,6 +745,7 @@ int main() {
testMaxResultsAllSameNumThreads();
testTautomerQueries();
#endif
github3881();
#endif
return 0;
}