public void TestRawTanimotoBetween0and1()
{
var smilesParser = CDK.SmilesParser;
var mol1 = smilesParser.ParseSmiles("Cc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1C5CCCCC5");
var mol2 = smilesParser.ParseSmiles("CS(=O)(=O)Nc1ccc(Cc2onc(n2)c3ccc(cc3)S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc1");
var fingerprinter = new SignatureFingerprinter(0);
var fp1 = fingerprinter.GetRawFingerprint(mol1);
var fp2 = fingerprinter.GetRawFingerprint(mol2);
var tanimoto = Tanimoto.Calculate(fp1, fp2);
Assert.IsTrue(tanimoto > 0 && tanimoto < 1, $"Tanimoto expected to be between 0 and 1, was:{tanimoto}");
}
public void CompareCountFingerprintAndRawFingerprintTanimoto()
{
var mol1 = TestMoleculeFactory.Make123Triazole();
var mol2 = TestMoleculeFactory.MakeImidazole();
var fingerprinter = new SignatureFingerprinter(1);
var countFp1 = fingerprinter.GetCountFingerprint(mol1);
var countFp2 = fingerprinter.GetCountFingerprint(mol2);
var feat1 = fingerprinter.GetRawFingerprint(mol1);
var feat2 = fingerprinter.GetRawFingerprint(mol2);
var rawTanimoto = Tanimoto.Calculate(feat1, feat2);
var countTanimoto = Tanimoto.Method1(countFp1, countFp2);
Assert.AreEqual(rawTanimoto, countTanimoto, 0.001);
}