public void TestICountFingerprintComparison()
{
var mol1 = TestMoleculeFactory.MakeIndole();
var mol2 = TestMoleculeFactory.MakeIndole();
var fingerprinter = new SignatureFingerprinter();
var fp1 = fingerprinter.GetCountFingerprint(mol1);
var fp2 = fingerprinter.GetCountFingerprint(mol2);
var tanimoto = Tanimoto.Calculate(fp1, fp2);
Assert.AreEqual(1.0, tanimoto, 0.001);
}
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);
}
public void TestCompaRingBitFingerprintAndCountBehavingAsBit()
{
var mol1 = TestMoleculeFactory.Make123Triazole();
var mol2 = TestMoleculeFactory.MakeImidazole();
var fingerprinter = new SignatureFingerprinter(1);
ICountFingerprint countFp1 = fingerprinter.GetCountFingerprint(mol1);
ICountFingerprint countFp2 = fingerprinter.GetCountFingerprint(mol2);
countFp1.SetBehaveAsBitFingerprint(true);
countFp2.SetBehaveAsBitFingerprint(true);
var bitFp1 = fingerprinter.GetBitFingerprint(mol1);
var bitFp2 = fingerprinter.GetBitFingerprint(mol2);
var bitTanimoto = Tanimoto.Calculate(bitFp1, bitFp2);
var countTanimoto1 = Tanimoto.Method1(countFp1, countFp2);
var countTanimoto2 = Tanimoto.Method2(countFp1, countFp2);
Assert.AreEqual(countTanimoto1, countTanimoto2, 0.001);
Assert.AreEqual(bitTanimoto, countTanimoto1, 0.001);
}
public void TestCountMethod1and2()
{
ICountFingerprint fp1 = new IntArrayCountFingerprint(new Dictionary <string, int>()
{
{ "A", 3 }
});
ICountFingerprint fp2 = new IntArrayCountFingerprint(new Dictionary <string, int>()
{
{ "A", 4 }
});
Assert.AreEqual(0.923, Tanimoto.Method1(fp1, fp2), 0.001);
Assert.AreEqual(0.75, Tanimoto.Method2(fp1, fp2), 0.001);
var mol1 = TestMoleculeFactory.MakeIndole();
var mol2 = TestMoleculeFactory.MakeIndole();
var fingerprinter = new SignatureFingerprinter();
fp1 = fingerprinter.GetCountFingerprint(mol1);
fp2 = fingerprinter.GetCountFingerprint(mol2);
Assert.AreEqual(1.0, Tanimoto.Method1(fp1, fp2), 0.001);
Assert.AreEqual(1.0, Tanimoto.Method2(fp1, fp2), 0.001);
}