public void TestAssignAtomTyps_bug_so2() { var smiles = "CS(=O)(=O)NC(=O)NN1CC2CCCC2C1"; var parser = CDK.SmilesParser; var bugmol = parser.ParseSmiles(smiles); forceFieldConfigurator.SetForceFieldConfigurator("mmff94"); IAtom sulphur = bugmol.Atoms[1]; HOSECodeGenerator hscodegen = new HOSECodeGenerator(); forceFieldConfigurator.ConfigureAtom(sulphur, hscodegen.GetHOSECode(bugmol, sulphur, 3), false); Assert.AreEqual("SO2", sulphur.AtomTypeName); }
[TestMethod(), Ignore()] // Old atom typing method - see new Mmff class public void TestConfigureMMFF94BasedAtom_IAtom_String_boolean_hydroxyurea() { string husmi = "NC(=O)NO"; var parser = CDK.SmilesParser; var hu = parser.ParseSmiles(husmi); ForceFieldConfigurator ffc = new ForceFieldConfigurator(); ffc.SetForceFieldConfigurator("mmff94"); IAtom N1 = hu.Atoms[0]; IAtom N2 = hu.Atoms[3]; ffc.ConfigureAtom(N1, new HOSECodeGenerator().GetHOSECode(hu, N1, 3), false); ffc.ConfigureAtom(N2, new HOSECodeGenerator().GetHOSECode(hu, N2, 3), false); Assert.AreEqual("NC=O", N1.AtomTypeName); Assert.AreEqual("N2OX", N2.AtomTypeName); }