public void TestIdenticalTypes()
{
var smiles1 = "CN(C)CCC1=CNC2=C1C=C(C=C2)CC1NC(=O)OC1";
var smiles2 = "CN(C)CCC1=CNc2c1cc(cc2)CC1NC(=O)OC1";
var mol1 = smilesParser.ParseSmiles(smiles1);
var mol2 = smilesParser.ParseSmiles(smiles2);
Assert.AreEqual(mol1.Atoms.Count, mol2.Atoms.Count);
Assert.AreEqual(mol1.Bonds.Count, mol2.Bonds.Count);
var types1 = atomTypeMatcher.FindMatchingAtomTypes(mol1).ToReadOnlyList();
var types2 = atomTypeMatcher.FindMatchingAtomTypes(mol2).ToReadOnlyList();
for (int i = 0; i < mol1.Atoms.Count; i++)
{
Assert.AreEqual(types1[i].AtomTypeName, types2[i].AtomTypeName);
}
}
private static void TypeAndRetype(string smiles)
{
var mol = smilesParser.ParseSmiles(smiles);
var types = atomTypeMatcher.FindMatchingAtomTypes(mol).ToReadOnlyList();
for (int i = 0; i < types.Count; i++)
{
AtomTypeManipulator.Configure(mol.Atoms[i], types[i]);
}
var retyped = atomTypeMatcher.FindMatchingAtomTypes(mol).ToReadOnlyList();
for (int i = 0; i < types.Count; i++)
{
Assert.AreEqual(types[i], retyped[i],
$"First perception resulted in {types[i]} but the second perception gave {retyped[i]}");
}
retyped = atomTypeMatcher.FindMatchingAtomTypes(mol).ToReadOnlyList();
for (int i = 0; i < types.Count; i++)
{
Assert.AreEqual(types[i], retyped[i],
$"First perception resulted in {types[i]} but the third perception gave {retyped[i]}");
}
}