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);
}
