public void TestLingoSim()
{
var mol1 = TestMoleculeFactory.MakeIndole();
var mol2 = TestMoleculeFactory.MakeIndole();
AddImplicitHydrogens(mol1);
AddImplicitHydrogens(mol2);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol1);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol2);
var fingerprinter = new LingoFingerprinter();
var bs1 = fingerprinter.GetRawFingerprint(mol1);
var bs2 = fingerprinter.GetRawFingerprint(mol2);
var lingosim = LingoSimilarity.Calculate(bs1, bs2);
Assert.AreEqual(1.0, lingosim, 0.01);
}
public void TestExactMatch()
{
IAtomContainer mol1 = TestMoleculeFactory.MakeIndole();
IAtomContainer mol2 = TestMoleculeFactory.MakeIndole();
AddImplicitHydrogens(mol1);
AddImplicitHydrogens(mol2);
var fingerprinter = new LingoFingerprinter();
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol1);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol2);
var feat1 = fingerprinter.GetRawFingerprint(mol1);
var feat2 = fingerprinter.GetRawFingerprint(mol2);
var tanimoto = Tanimoto.Calculate(feat1, feat2);
Assert.AreEqual(1.0, tanimoto, 0.001);
}