static void Transform(string smi, string exp)
{
ImplicitToExplicit ite = new ImplicitToExplicit();
ToTrigonalTopology ttt = new ToTrigonalTopology();
ExplicitToImplicit eti = new ExplicitToImplicit();
Assert.AreEqual(exp, Generator
.Generate(eti.Apply(ttt.Apply(ite.Apply(Parser.Parse(smi))))));
}
static void Transform(string smi, int[] p, string exp)
{
ImplicitToExplicit ite = new ImplicitToExplicit();
FromTrigonalTopology ftt = new FromTrigonalTopology();
ExplicitToImplicit eti = new ExplicitToImplicit();
Assert.AreEqual(exp, Generator
.Generate(eti.Apply(ftt.Apply(ite.Apply(Parser.Parse(smi)
.Permute(p))))));
}
private void Transform(string input, string expected)
{
Graph g = Parser.Parse(input);
ImplicitToExplicit ite = new ImplicitToExplicit();
FromSubsetAtoms fsa = new FromSubsetAtoms();
ExplicitToImplicit eti = new ExplicitToImplicit();
string actual = Generator.Generate(eti.Apply(
fsa.Apply(
ite.Apply(g))));
Assert.AreEqual(expected, actual);
}
/// <summary>
/// Convert any directional bond based stereo configuration to atom-based
/// specification.
/// </summary>
/// <param name="g">chemical graph graph</param>
/// <returns>a copy of the original graph but with directional bonds removed
/// and atom-based double-bond stereo configruation.</returns>
public static Graph AtomBasedDBStereo(Graph g)
{
return(eti.Apply(ttt.Apply(ite.Apply(g))));
}