public void TestGetSize()
{
var fingerprinter = new LingoFingerprinter();
Assert.IsNotNull(fingerprinter);
Assert.AreEqual(-1, fingerprinter.Length);
}
public override void TestGetCountFingerprint()
{
var fpr = new LingoFingerprinter(4);
var sp = CDK.SmilesParser;
var mol = sp.ParseSmiles("Oc1ccccc1");
ICountFingerprint fp = fpr.GetCountFingerprint(mol);
Assert.AreEqual(2, fp.GetCountForHash("cccc".GetHashCode()));
Assert.AreEqual(1, fp.GetCountForHash("Oc0c".GetHashCode()));
Assert.AreEqual(1, fp.GetCountForHash("c0cc".GetHashCode()));
Assert.AreEqual(1, fp.GetCountForHash("0ccc".GetHashCode()));
Assert.AreEqual(1, fp.GetCountForHash("ccc0".GetHashCode()));
}
public override void TestGetRawFingerprint()
{
var lfp = new LingoFingerprinter(3);
var sp = CDK.SmilesParser;
var mol = sp.ParseSmiles("SPONC");
var map = lfp.GetRawFingerprint(mol);
Assert.AreEqual(3, map.Count);
// depend on canonical ordering of the SMILES since lingos uses Unique SMILES
var subs = new[] { "PON", "ONC", "SPO" };
foreach (var s in subs)
{
Assert.IsTrue(map.ContainsKey(s));
}
}