/// <summary>
/// Create a pattern which can be used to find molecules which contain the
/// <paramref name="query"/> structure.
/// </summary>
/// <param name="query">the substructure to find</param>
/// <returns>a pattern for finding the <paramref name="query"/></returns>
public static new Pattern CreateSubstructureFinder(IAtomContainer query)
{
bool isQuery = query is IQueryAtomContainer;
return(new Ullmann(query, isQuery ? AtomMatcher.CreateQueryMatcher() : AtomMatcher.CreateElementMatcher(),
isQuery ? BondMatcher.CreateQueryMatcher() : BondMatcher.CreateOrderMatcher()));
}
/// <summary>
/// Create a pattern which can be used to find molecules which are the same
/// as the <paramref name="query"/> structure.
/// </summary>
/// <param name="query">the substructure to find</param>
/// <returns>a pattern for finding the <paramref name="query"/></returns>
public static new Pattern FindIdentical(IAtomContainer query)
{
bool isQuery = query is IQueryAtomContainer;
return(FindIdentical(query,
isQuery ? AtomMatcher.CreateQueryMatcher() : AtomMatcher.CreateElementMatcher(),
isQuery ? BondMatcher.CreateQueryMatcher() : BondMatcher.CreateOrderMatcher()));
}
public void ElementPseudo()
{
AtomMatcher matcher = AtomMatcher.CreateElementMatcher();
var m_atom1 = new Mock <IPseudoAtom>();
var m_atom2 = new Mock <IPseudoAtom>();
Assert.IsTrue(matcher.Matches(m_atom1.Object, m_atom2.Object));
Assert.IsTrue(matcher.Matches(m_atom2.Object, m_atom1.Object));
}
public void ElementMismatch()
{
AtomMatcher matcher = AtomMatcher.CreateElementMatcher();
var m_atom1 = new Mock <IAtom>();
var m_atom2 = new Mock <IAtom>();
m_atom1.SetupGet(n => n.AtomicNumber).Returns(6);
m_atom2.SetupGet(n => n.AtomicNumber).Returns(8);
Assert.IsFalse(matcher.Matches(m_atom1.Object, m_atom2.Object));
Assert.IsFalse(matcher.Matches(m_atom2.Object, m_atom1.Object));
}