public void TestFindMatchingAtomType_IAtomContainer()
{
var matcher = new EStateAtomTypeMatcher();
var mol = builder.NewAtomContainer();
var atom = builder.NewAtom("C");
var thisHybridization = Hybridization.SP3;
atom.Hybridization = thisHybridization;
mol.Atoms.Add(atom);
// just check consistency; other methods do perception testing
var types = matcher.FindMatchingAtomTypes(mol).ToReadOnlyList();
for (int i = 0; i < types.Count; i++)
{
var type = matcher.FindMatchingAtomType(mol, mol.Atoms[i]);
Assert.AreEqual(type.AtomTypeName, types[i].AtomTypeName);
}
}
private bool TestAtom(string expectedAtType, IAtom atom)
{
return(expectedAtType.Equals(matcher.FindMatchingAtomType(mol, atom).AtomTypeName));
}
