// // Copyright (C) 2019 Greg Landrum // // @@ All Rights Reserved @@ // This file is part of the RDKit. // The contents are covered by the terms of the BSD license // which is included in the file license.txt, found at the root // of the RDKit source tree. // #define CATCH_CONFIG_MAIN // This tells Catch to provide a main() - only do // this in one cpp file #include "catch.hpp" #include #include #include #include #include #include #include #include #include #include using namespace RDKit; TEST_CASE("Github 2051", "[patternfp,bug]") { auto mol="CCC1CC1"_smiles; std::unique_ptr mfp(PatternFingerprintMol(*mol)); REQUIRE(mfp); SECTION("basics1") { auto qmol="**"_smarts; std::unique_ptr qfp(PatternFingerprintMol(*qmol)); REQUIRE(qfp); CHECK(AllProbeBitsMatch(*qfp,*mfp)); } SECTION("basics2") { auto qmol="*"_smarts; std::unique_ptr qfp(PatternFingerprintMol(*qmol)); REQUIRE(qfp); CHECK(AllProbeBitsMatch(*qfp,*mfp)); } }