public void TestLargeExample()
{
var filename = "NCDK.FaulonSignatures.Data.large_example.sdf";
foreach (var molecule in MoleculeReader.ReadSDFFile(filename))
{
MoleculeSignature signature = new MoleculeSignature(molecule);
Console.Out.WriteLine(signature.GetGraphSignature());
}
}
public void TestSDF()
{
var filename = "NCDK.FaulonSignatures.Data.test.sdf";
int molNr = 0;
foreach (var molecule in MoleculeReader.ReadSDFFile(filename))
{
Console.Out.WriteLine(++molNr);
MoleculeSignature signature = new MoleculeSignature(molecule);
Console.Out.WriteLine(signature.GetGraphSignature());
//Console.Out.WriteLine(signature.GetVertexSignature(0));
}
}
public void TestCanonicalLabelling()
{
var filename = "NCDK.FaulonSignatures.Data.multCycle.sdf";
foreach (var molecule in MoleculeReader.ReadSDFFile(filename))
{
MoleculeSignature signature = new MoleculeSignature(molecule);
Console.Out.WriteLine(molecule.GetAtomCount());
Assert.AreEqual(false, signature.IsCanonicallyLabelled());
}
string filenameCanLabel = "NCDK.FaulonSignatures.Data.multCycleCanLabel.sdf";
foreach (var molecule in MoleculeReader.ReadSDFFile(filenameCanLabel))
{
MoleculeSignature signatureCanLabel = new MoleculeSignature(molecule);
Assert.AreEqual(true, signatureCanLabel.IsCanonicallyLabelled());
}
}
public static void Main(string[] args)
{
if (args.Length < 1)
{
Console.Out.WriteLine("Usage : SDFToSignatures <filename>");
}
string filename = args[0];
int molCount = 0;
foreach (var molecule in MoleculeReader.ReadSDFFile(filename))
{
try
{
molCount++;
Console.Out.WriteLine("Current molecule: " + molCount);
MoleculeSignature signature = new MoleculeSignature(molecule);
// get graph signature
Console.Out.WriteLine(signature.GetGraphSignature());
}
catch (Exception) { }
}
}