public void TestOnlyRingSystem()
{
var mol = smilesParser.ParseSmiles("c1ccccc1CCCCC");
fragmenter.GenerateFragments(mol);
var frameworks = fragmenter.GetFrameworks();
Assert.AreEqual(0, frameworks.Count());
var rings = fragmenter.GetRingSystems();
Assert.AreEqual(1, rings.Count());
}
public void TestMF1()
{
var mol = smilesParser.ParseSmiles("c1ccccc1PP(B)c1cccc(N(N)N)c1SC1CCC1");
var fragmenter = new MurckoFragmenter(false, 2);
fragmenter.GenerateFragments(mol);
var frameworks = fragmenter.GetFrameworks();
Assert.AreEqual(3, frameworks.Count());
var rings = fragmenter.GetRingSystems();
Assert.AreEqual(2, rings.Count());
}
public void TestMacrocycle()
{
var mol = smilesParser.ParseSmiles("C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol);
Aromaticity.CDKLegacy.Apply(mol);
var fragmenter = new MurckoFragmenter(true, 6);
fragmenter.GenerateFragments(mol);
var f = fragmenter.GetFrameworks();
Assert.AreEqual(1, f.Count());
var rs = fragmenter.GetRingSystems();
Assert.AreEqual(2, rs.Count());
var fs = fragmenter.GetFragments();
Assert.AreEqual(3, fs.Count());
}