public void TestSetChemFilters()
{
var sp = CDK.SmilesParser;
var target = sp.ParseSmiles("C\\C=C/OCC=C");
var queryac = sp.ParseSmiles("CCCOCC(C)=C");
Isomorphism smsd1 = new Isomorphism(Algorithm.Default, false);
smsd1.Init(queryac, target, true, true);
smsd1.SetChemFilters(true, true, true);
Assert.AreEqual(1, smsd1.GetAllAtomMapping().Count);
}
public void TestGetAllAtomMapping()
{
var sp = new SmilesParser(ChemObjectBuilder.Instance, false);
var target = sp.ParseSmiles("C\\C=C/Nc1cccc(c1)N(O)\\C=C\\C\\C=C\\C=C/C");
var queryac = sp.ParseSmiles("Nc1ccccc1");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(target);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(queryac);
Aromaticity.CDKLegacy.Apply(target);
Aromaticity.CDKLegacy.Apply(queryac);
Isomorphism smsd1 = new Isomorphism(Algorithm.Default, true);
smsd1.Init(queryac, target, true, true);
smsd1.SetChemFilters(true, true, true);
Assert.AreEqual(2, smsd1.GetAllAtomMapping().Count);
}
public void TestSortResultsByEnergies()
{
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 smsd = new Isomorphism(Algorithm.Default, true);
smsd.Init(queryac, target, true, true);
smsd.SetChemFilters(false, false, false);
Assert.AreEqual(4, smsd.GetAllAtomMapping().Count);
Isomorphism smsd1 = new Isomorphism(Algorithm.Default, true);
smsd1.Init(queryac, target, true, true);
smsd1.SetChemFilters(false, false, true);
Assert.AreEqual(2, smsd1.GetAllAtomMapping().Count);
}
