public void TestGetSubgraphMapIAtomContainerIAtomContainer()
{
var molfile = "NCDK.Data.MDL.decalin.mol";
var queryfile = "NCDK.Data.MDL.decalin.mol";
var mol = builder.NewAtomContainer();
var temp = builder.NewAtomContainer();
QueryAtomContainer query1 = null;
QueryAtomContainer query2 = null;
var ins = ResourceLoader.GetAsStream(molfile);
var reader = new MDLV2000Reader(ins, ChemObjectReaderMode.Strict);
reader.Read(mol);
ins = ResourceLoader.GetAsStream(queryfile);
reader = new MDLV2000Reader(ins, ChemObjectReaderMode.Strict);
reader.Read(temp);
query1 = QueryAtomContainerCreator.CreateBasicQueryContainer(temp);
var sp = CDK.SmilesParser;
var atomContainer = sp.ParseSmiles("C1CCCCC1");
query2 = QueryAtomContainerCreator.CreateBasicQueryContainer(atomContainer);
var list = uiTester.GetSubgraphMap(mol, query1);
Assert.AreEqual(11, list.Count);
list = uiTester.GetSubgraphMap(mol, query2);
Assert.AreEqual(6, list.Count);
}
public void TestBasicQueryAtomContainer()
{
var sp = CDK.SmilesParser;
var atomContainer = sp.ParseSmiles("CC(=O)OC(=O)C"); // acetic acid anhydride
var SMILESquery = sp.ParseSmiles("CC"); // acetic acid anhydride
var query = QueryAtomContainerCreator.CreateBasicQueryContainer(SMILESquery);
Assert.IsTrue(uiTester.IsSubgraph(atomContainer, query));
}
static void Main()
{
#region
SmilesParser sp = new SmilesParser();
IAtomContainer atomContainer = sp.ParseSmiles("CC(=O)OC(=O)C"); // acetic acid anhydride
IAtomContainer SMILESquery = sp.ParseSmiles("CC"); // acetic acid anhydride
IQueryAtomContainer query = QueryAtomContainerCreator.CreateBasicQueryContainer(SMILESquery);
bool isSubstructure = CDKMCS.IsSubgraph(atomContainer, query, true);
#endregion
}
static void Main()
{
UniversalIsomorphismTester universalIsomorphismTester = new UniversalIsomorphismTester();
#region
SmilesParser sp = new SmilesParser();
IAtomContainer atomContainer = sp.ParseSmiles("CC(=O)OC(=O)C"); // acetic acid anhydride
IAtomContainer SMILESquery = sp.ParseSmiles("CC"); // ethylene
IQueryAtomContainer query = QueryAtomContainerCreator.CreateBasicQueryContainer(SMILESquery);
bool isSubstructure = universalIsomorphismTester.IsSubgraph(atomContainer, query);
#endregion
}
