// // Copyright (C) 2024 Greg Landrum and other RDKit contributors // // @@ 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. // #include #include using namespace RDKit; TEST_CASE( "Github #7162: Unexpected exact mass values are returned for radium and radon") { SECTION("radium") { CHECK(PeriodicTable::getTable()->getMostCommonIsotope(88) == 226); CHECK(PeriodicTable::getTable()->getMassForIsotope(88, 226) == Catch::Approx(226.02540).epsilon(1e-4)); } SECTION("radon") { CHECK(PeriodicTable::getTable()->getMostCommonIsotope(86) == 222); CHECK(PeriodicTable::getTable()->getMassForIsotope(86, 222) == Catch::Approx(222.01757).epsilon(1e-4)); } } TEST_CASE("periodic table row") { CHECK(PeriodicTable::getTable()->getRow(0U) == 0); CHECK(PeriodicTable::getTable()->getRow(1) == 1); CHECK(PeriodicTable::getTable()->getRow(92) == 7); }