public void Test2LetterSMARTS()
{
var query = SMARTSParser.Parse("Sc1ccccc1", ChemObjectBuilder.Instance);
Assert.AreEqual(7, query.Atoms.Count);
Assert.AreEqual("S", query.Atoms[0].Symbol);
}
public void Test2LetterSMARTS()
{
var query = SMARTSParser.Parse("Sc1ccccc1");
Assert.AreEqual(7, query.Atoms.Count);
Assert.AreEqual("S", query.Atoms[0].Symbol);
}
public void TestTotalHCount()
{
var container = SMARTSParser.Parse("[H2]", ChemObjectBuilder.Instance);
Assert.AreEqual(1, container.Atoms.Count);
IAtom atom = container.Atoms[0];
Assert.IsTrue(atom is SMARTSAtom);
}
public void TestImplicitHCount()
{
var container = SMARTSParser.Parse("[h3]");
Assert.AreEqual(1, container.Atoms.Count);
IAtom atom = container.Atoms[0];
Assert.IsTrue(atom is SMARTSAtom);
}
private void InitializeQuery()
{
mappings = null;
if (!cache.TryGetValue(smarts, out query))
{
query = SMARTSParser.Parse(smarts);
cache[smarts] = query;
}
}
public void TestDegree()
{
var container = SMARTSParser.Parse("[D2]");
Assert.AreEqual(1, container.Atoms.Count);
IAtom atom = container.Atoms[0];
Assert.IsTrue(atom is SMARTSAtom);
}
public void TestQueryAtomCreation()
{
var container = SMARTSParser.Parse("*");
Assert.AreEqual(1, container.Atoms.Count);
IAtom atom = container.Atoms[0];
Assert.IsTrue(atom is SMARTSAtom);
}
public void TestAliphaticAtom()
{
var container = SMARTSParser.Parse("A");
Assert.AreEqual(1, container.Atoms.Count);
IAtom atom = container.Atoms[0];
Assert.IsTrue(atom is SMARTSAtom);
}
public void TestAromaticBond()
{
var container = SMARTSParser.Parse("C:C", ChemObjectBuilder.Instance);
Assert.AreEqual(2, container.Atoms.Count);
Assert.AreEqual(1, container.Bonds.Count);
var bond = container.Bonds[0];
Assert.IsTrue(bond is AromaticQueryBond);
}
public void TestAnyOrderBond()
{
var container = SMARTSParser.Parse("C~C");
Assert.AreEqual(2, container.Atoms.Count);
Assert.AreEqual(1, container.Bonds.Count);
var bond = container.Bonds[0];
Assert.IsTrue(bond is AnyOrderQueryBond);
}
public void TestAnyOrderBond()
{
var container = SMARTSParser.Parse("C~C", ChemObjectBuilder.Instance);
Assert.AreEqual(2, container.Atoms.Count);
Assert.AreEqual(1, container.Bonds.Count);
IBond bond = container.Bonds[0];
Assert.IsTrue(bond is AnyOrderQueryBond);
}
public void TestAromaticBond()
{
var container = SMARTSParser.Parse("C:C");
Assert.AreEqual(2, container.Atoms.Count);
Assert.AreEqual(1, container.Bonds.Count);
IBond bond = container.Bonds[0];
Assert.IsTrue(bond is AromaticQueryBond);
}
public void TestTripleBond()
{
var container = SMARTSParser.Parse("C#C");
Assert.AreEqual(2, container.Atoms.Count);
Assert.AreEqual(1, container.Bonds.Count);
var bond = container.Bonds[0];
Assert.IsTrue(bond is OrderQueryBond);
var qBond = (OrderQueryBond)bond;
Assert.AreEqual(BondOrder.Triple, qBond.Order);
}
public void TestTripleBond()
{
var container = SMARTSParser.Parse("C#C", ChemObjectBuilder.Instance);
Assert.AreEqual(2, container.Atoms.Count);
Assert.AreEqual(1, container.Bonds.Count);
IBond bond = container.Bonds[0];
Assert.IsTrue(bond is OrderQueryBond);
OrderQueryBond qBond = (OrderQueryBond)bond;
Assert.AreEqual(BondOrder.Triple, qBond.Order);
}
public void TestSingleBond()
{
var container = SMARTSParser.Parse("C-C");
Assert.AreEqual(2, container.Atoms.Count);
Assert.AreEqual(1, container.Bonds.Count);
IBond bond = container.Bonds[0];
Assert.IsTrue(bond is OrderQueryBond);
OrderQueryBond qBond = (OrderQueryBond)bond;
Assert.AreEqual(BondOrder.Single, qBond.Order);
}
void Main()
{
UniversalIsomorphismTester universalIsomorphismTester = null;
#region 1
SmilesParser sp = new SmilesParser();
IAtomContainer atomContainer = sp.ParseSmiles("CC(=O)OC(=O)C");
QueryAtomContainer query = SMARTSParser.Parse("C*C");
bool queryMatch = universalIsomorphismTester.IsSubgraph(atomContainer, query);
#endregion
#region 2
SMARTSParser parser = new SMARTSParser(new StringReader("C*C"));
ASTStart start = parser.Start();
#endregion
}
static IAtomContainer Sma(string smarts)
{
return(SMARTSParser.Parse(smarts, CDK.Builder));
}