public void TestBug1851202()
{
string filename1 = "NCDK.Data.MDL.0002.stg01.rxn";
Trace.TraceInformation("Testing: " + filename1);
var ins1 = ResourceLoader.GetAsStream(filename1);
MDLRXNV2000Reader reader1 = new MDLRXNV2000Reader(ins1, ChemObjectReaderMode.Strict);
IReaction reaction1 = new Reaction();
reaction1 = (IReaction)reader1.Read(reaction1);
reader1.Close();
Assert.IsNotNull(reaction1);
Assert.AreEqual(1, reaction1.Reactants.Count);
Assert.AreEqual(1, reaction1.Products.Count);
IAtomContainer reactant = reaction1.Reactants[0];
Assert.IsNotNull(reactant);
Assert.AreEqual(30, reactant.Atoms.Count);
Assert.AreEqual(25, reactant.Bonds.Count);
IAtomContainer product = reaction1.Products[0];
Assert.IsNotNull(product);
Assert.AreEqual(30, product.Atoms.Count);
Assert.AreEqual(26, product.Bonds.Count);
}
public void OptionalSdfSeparator()
{
const string dummyRecord = "ethanol\n" +
" Mrv1810 09251921392D \n" +
"\n" +
" 3 2 0 0 0 0 999 V2000\n" +
" 1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" +
" 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" +
" 2.6664 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n" +
" 1 2 1 0 0 0 0\n" +
" 1 3 1 0 0 0 0\n" +
"M END\n" +
"$$$$\n";
var sb = new StringBuilder();
sb.Append("$RXN\n");
sb.Append("Test\n\n\n 2 1\n");
sb.Append("$MOL\n");
sb.Append(dummyRecord);
sb.Append("$MOL\n");
sb.Append(dummyRecord);
sb.Append("$MOL\n");
sb.Append(dummyRecord);
var bldr = CDK.Builder;
using (var reader = new MDLRXNV2000Reader(new StringReader(sb.ToString())))
{
var rxn = reader.Read(bldr.NewReaction());
Assert.AreEqual(2, rxn.Reactants.Count);
Assert.AreEqual(1, rxn.Products.Count);
Assert.AreEqual(3, rxn.Reactants[0].Atoms.Count);
Assert.AreEqual(3, rxn.Reactants[1].Atoms.Count);
}
}
public void TestAccepts()
{
MDLRXNV2000Reader reader = new MDLRXNV2000Reader(new StringReader(""));
Assert.IsTrue(reader.Accepts(typeof(ChemFile)));
Assert.IsTrue(reader.Accepts(typeof(ChemModel)));
Assert.IsTrue(reader.Accepts(typeof(Reaction)));
}
public void TestAgentParts()
{
using (var ins = ResourceLoader.GetAsStream(this.GetType(), ("ethylesterification.mol")))
{
MDLRXNV2000Reader rdr = new MDLRXNV2000Reader(ins);
IReaction reaction = rdr.Read(new Reaction());
Assert.AreEqual(1, reaction.Agents.Count);
}
}
public void TestReadMapping()
{
string filename2 = "NCDK.Data.MDL.mappingTest.rxn";
Trace.TraceInformation("Testing: " + filename2);
var ins2 = ResourceLoader.GetAsStream(filename2);
MDLRXNV2000Reader reader2 = new MDLRXNV2000Reader(ins2);
IReaction reaction2 = new Reaction();
reaction2 = (IReaction)reader2.Read(reaction2);
reader2.Close();
Assert.IsNotNull(reaction2);
var maps = reaction2.Mappings.GetEnumerator();
Assert.IsTrue(maps.MoveNext());
}