/// <summary>
/// Calculates the FMF descriptor value for the given <see cref="IAtomContainer"/>.
/// </summary>
/// <returns>An object of <see cref="Result"/> that contains the
/// calculated FMF descriptor value as well as specification details</returns>
public Result Calculate(IAtomContainer container)
{
container = (IAtomContainer)container.Clone();
var fragmenter = new MurckoFragmenter(true, 3);
fragmenter.GenerateFragments(container);
var framework = fragmenter.GetFrameworksAsContainers().ToReadOnlyList();
var ringSystems = fragmenter.GetRingSystemsAsContainers().ToReadOnlyList();
{
double result;
if (framework.Count == 1)
{
result = framework[0].Atoms.Count / (double)container.Atoms.Count;
}
else if (framework.Count == 0 && ringSystems.Count == 1)
{
result = ringSystems[0].Atoms.Count / (double)container.Atoms.Count;
}
else
{
result = 0;
}
return(new Result(result));
}
}
public void Test2FragmentComplexityDescriptor()
{
var filename = "NCDK.Data.MDL.murckoTest10.mol";
IAtomContainer mol;
using (var reader = new MDLV2000Reader(ResourceLoader.GetAsStream(filename), ChemObjectReaderMode.Strict))
{
mol = reader.Read(builder.NewAtomContainer());
}
var gf = new MurckoFragmenter();
gf.GenerateFragments(mol);
var setOfFragments = gf.GetFrameworksAsContainers();
double Complexity = 0;
foreach (var setOfFragment in setOfFragments)
{
AddExplicitHydrogens(setOfFragment);
Complexity = CreateDescriptor().Calculate(setOfFragment).Value;
}
Assert.AreEqual(544.01, Complexity, 0.01);
}