public void TestVersion()
{
Fingerprinter fpr = new Fingerprinter(1024, 7);
fpr.SetPathLimit(2000);
fpr.SetHashPseudoAtoms(true);
string expected = "CDK-Fingerprinter/" + CDK.Version + " searchDepth=7 pathLimit=2000 hashPseudoAtoms=" + true.ToString();
Assert.AreEqual(expected, fpr.GetVersionDescription());
}
public void PseudoAtomFingerprintArom()
{
SmilesParser smipar = CDK.SmilesParser;
string query = "*1cnccc1";
string indole = "n1cnccc1";
var queryMol = smipar.ParseSmiles(query);
var indoleMol = smipar.ParseSmiles(indole);
Fingerprinter fpr = new Fingerprinter();
BitArray fp1 = fpr.GetFingerprint(queryMol);
BitArray fp2 = fpr.GetFingerprint(indoleMol);
Assert.IsTrue(FingerprinterTool.IsSubset(fp2, fp1));
Assert.IsFalse(FingerprinterTool.IsSubset(fp1, fp2));
fpr.SetHashPseudoAtoms(true);
BitArray fp3 = fpr.GetFingerprint(queryMol);
BitArray fp4 = fpr.GetFingerprint(indoleMol);
Assert.IsFalse(FingerprinterTool.IsSubset(fp4, fp3));
Assert.IsFalse(FingerprinterTool.IsSubset(fp3, fp4));
}