void Main()
{
{
IAtomContainer molecule = null;
#region
using (var writer = new MDLRXNWriter(new FileStream("output.mol", FileMode.Create)))
{
writer.Write(molecule);
}
#endregion
}
}
public void TestReactionSet_1()
{
IReaction reaction11 = builder.NewReaction();
IAtomContainer hydroxide = builder.NewAtomContainer();
hydroxide.Atoms.Add(builder.NewAtom("O"));
reaction11.Reactants.Add(hydroxide);
IAtomContainer proton = builder.NewAtomContainer();
proton.Atoms.Add(builder.NewAtom("H"));
reaction11.Reactants.Add(proton);
IAtomContainer water = builder.NewAtomContainer();
water.Atoms.Add(builder.NewAtom("O"));
reaction11.Products.Add(water);
IReactionSet reactionSet = new ReactionSet();
reactionSet.Add(reaction11);
// now serialize to MDL RXN
StringWriter writer = new StringWriter();
string file = "";
MDLRXNWriter mdlWriter = new MDLRXNWriter(writer);
mdlWriter.Write(reactionSet);
mdlWriter.Close();
file = writer.ToString();
Assert.IsTrue(file.Length > 0);
// now deserialize the MDL RXN output
IReaction reaction2 = builder.NewReaction();
MDLRXNReader reader = new MDLRXNReader(new StringReader(file));
reaction2 = (IReaction)reader.Read(reaction2);
reader.Close();
Assert.AreEqual(2, reaction2.Reactants.Count);
Assert.AreEqual(1, reaction2.Reactants[0].Atoms.Count);
Assert.AreEqual(1, reaction2.Reactants[1].Atoms.Count);
Assert.AreEqual(1, reaction2.Products.Count);
Assert.AreEqual(1, reaction2.Products[0].Atoms.Count);
}
public void TestAccepts()
{
MDLRXNWriter reader = new MDLRXNWriter(new StringWriter());
Assert.IsTrue(reader.Accepts(typeof(Reaction)));
}
