public void TestGetOverlaps_IAtomContainer_IAtomContainer()
{
var file1 = "NCDK.Data.MDL.5SD.mol";
var file2 = "NCDK.Data.MDL.ADN.mol";
var mol1 = builder.NewAtomContainer();
var mol2 = builder.NewAtomContainer();
var ins1 = ResourceLoader.GetAsStream(file1);
new MDLV2000Reader(ins1, ChemObjectReaderMode.Strict).Read(mol1);
var ins2 = ResourceLoader.GetAsStream(file2);
new MDLV2000Reader(ins2, ChemObjectReaderMode.Strict).Read(mol2);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol1);
var adder = CDK.HydrogenAdder;
adder.AddImplicitHydrogens(mol1);
Aromaticity.CDKLegacy.Apply(mol1);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol2);
adder = CDK.HydrogenAdder;
adder.AddImplicitHydrogens(mol2);
Aromaticity.CDKLegacy.Apply(mol2);
var list = CDKMCS.GetOverlaps(mol1, mol2, true);
Assert.AreEqual(1, list.Count);
Assert.AreEqual(11, list[0].Atoms.Count);
list = CDKMCS.GetOverlaps(mol2, mol1, true);
Assert.AreEqual(1, list.Count);
Assert.AreEqual(11, list[0].Atoms.Count);
}
public void TestSFBug999330()
{
var file1 = "NCDK.Data.MDL.5SD.mol";
var file2 = "NCDK.Data.MDL.ADN.mol";
var mol1 = builder.NewAtomContainer();
var mol2 = builder.NewAtomContainer();
var ins1 = ResourceLoader.GetAsStream(file1);
new MDLV2000Reader(ins1, ChemObjectReaderMode.Strict).Read(mol1);
var ins2 = ResourceLoader.GetAsStream(file2);
new MDLV2000Reader(ins2, ChemObjectReaderMode.Strict).Read(mol2);
var permutor = new AtomContainerAtomPermutor(mol2);
permutor.MoveNext();
mol2 = builder.NewAtomContainer(permutor.Current);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol1);
var adder = CDK.HydrogenAdder;
adder.AddImplicitHydrogens(mol1);
Aromaticity.CDKLegacy.Apply(mol1);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol2);
adder = CDK.HydrogenAdder;
adder.AddImplicitHydrogens(mol2);
Aromaticity.CDKLegacy.Apply(mol2);
var list1 = CDKMCS.GetOverlaps(mol1, mol2, true);
var list2 = CDKMCS.GetOverlaps(mol2, mol1, true);
Assert.AreEqual(1, list1.Count);
Assert.AreEqual(1, list2.Count);
Assert.AreEqual(list1[0].Atoms.Count, list2[0].Atoms.Count);
}
