[TestMethod(), Ignore()] // Old atom typing method - see new Mmff class
public void TestAssignAtomTyps_bug()
{
var smiles = "CC(C)C1CCC(CC1)C(=O)NC(Cc1ccccc1)C(=O)O";
var parser = CDK.SmilesParser;
var bugmol = parser.ParseSmiles(smiles);
forceFieldConfigurator.SetForceFieldConfigurator("mmff94");
IAtom amideN = bugmol.Atoms[11];
forceFieldConfigurator.ConfigureMMFF94BasedAtom(amideN, new HOSECodeGenerator().GetHOSECode(bugmol, amideN, 3), false);
Assert.AreEqual("NC=O", amideN.AtomTypeName);
}
public void TestConfigureMMFF94BasedAtom_IAtom_String_boolean_propanamide()
{
string pasmi = "NC(=O)CC";
var parser = CDK.SmilesParser;
var pa = parser.ParseSmiles(pasmi);
ForceFieldConfigurator ffc = new ForceFieldConfigurator();
ffc.SetForceFieldConfigurator("mmff94");
IAtom amideN = pa.Atoms[0];
ffc.ConfigureMMFF94BasedAtom(amideN, new HOSECodeGenerator().GetHOSECode(pa, amideN, 3), false);
Assert.AreEqual("NC=O", amideN.AtomTypeName);
}
public void TestConfigureMMFF94BasedAtom_IAtom_String_boolean_urea()
{
string usmi = "NC(N)=O";
var parser = CDK.SmilesParser;
var urea = parser.ParseSmiles(usmi);
ForceFieldConfigurator ffc = new ForceFieldConfigurator();
ffc.SetForceFieldConfigurator("mmff94");
IAtom amideN = urea.Atoms[0];
ffc.ConfigureMMFF94BasedAtom(amideN, new HOSECodeGenerator().GetHOSECode(urea, amideN, 3), false);
// Console.Error.WriteLine(amideN.AtomTypeName);
Assert.AreEqual("NC=O", amideN.AtomTypeName);
}
