public void TestFindMatchingAtomType_IAtomContainer()
{
var filename = "NCDK.Data.Mol2.atomtyping.mol2";
var ins = ResourceLoader.GetAsStream(filename);
var reader = new Mol2Reader(ins);
var mol = reader.Read(builder.NewAtomContainer());
// just check consistency; other methods do perception testing
var matcher = SybylAtomTypeMatcher.GetInstance();
var types = matcher.FindMatchingAtomTypes(mol).ToReadOnlyList();
for (int i = 0; i < types.Count; i++)
{
IAtomType type = matcher.FindMatchingAtomType(mol, mol.Atoms[i]);
Assert.AreEqual(type.AtomTypeName, types[i].AtomTypeName);
}
}
public void TestAtomTyping()
{
var filename = "NCDK.Data.Mol2.atomtyping.mol2";
var ins = ResourceLoader.GetAsStream(filename);
var reader = new Mol2Reader(ins);
var molecule = (IAtomContainer)reader.Read(builder.NewAtomContainer());
Assert.IsNotNull(molecule);
var reference = (IAtomContainer)molecule.Clone();
// test if the perceived atom types match that
PercieveAtomTypesAndConfigureAtoms(molecule);
var refAtoms = reference.Atoms.GetEnumerator();
var atoms = molecule.Atoms.GetEnumerator();
while (atoms.MoveNext() && refAtoms.MoveNext())
{
// work around aromaticity, which we skipped for now
Assert.AreEqual(refAtoms.Current.AtomTypeName, atoms.Current.AtomTypeName,
"Perceived atom type does not match atom type in file");
}
}
