public void TestGetTanimotoSimilarity()
{
var sp = CDK.SmilesParser;
var target = sp.ParseSmiles("C\\C=C/Nc1cccc(c1)N(O)\\C=C\\C\\C=C\\C=C/C");
var queryac = sp.ParseSmiles("Nc1ccccc1");
Isomorphism smsd1 = new Isomorphism(Algorithm.Default, true);
smsd1.Init(queryac, target, true, true);
smsd1.SetChemFilters(true, true, true);
double score = 0.35;
Assert.AreEqual(score, smsd1.GetTanimotoSimilarity(), 0);
}
public void TestSet_String_String()
{
string molfile = "NCDK.Data.MDL.decalin.mol";
string queryfile = "NCDK.Data.MDL.decalin.mol";
IAtomContainer query = new AtomContainer();
IAtomContainer target = new AtomContainer();
var ins = ResourceLoader.GetAsStream(molfile);
var reader = new MDLV2000Reader(ins, ChemObjectReaderMode.Strict);
reader.Read(query);
ins = ResourceLoader.GetAsStream(queryfile);
reader = new MDLV2000Reader(ins, ChemObjectReaderMode.Strict);
reader.Read(target);
Isomorphism smsd1 = new Isomorphism(Algorithm.Default, true);
smsd1.Init(query, target, true, true);
smsd1.SetChemFilters(true, true, true);
double score = 1.0;
Assert.AreEqual(score, smsd1.GetTanimotoSimilarity(), 0.0001);
}