/// <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 AliphaticMatch()
{
BondMatcher matcher = BondMatcher.CreateOrderMatcher();
var m_bond1 = new Mock <IBond>(); IBond bond1 = m_bond1.Object;
var m_bond2 = new Mock <IBond>(); IBond bond2 = m_bond2.Object;
m_bond1.SetupGet(n => n.IsAromatic).Returns(false);
m_bond2.SetupGet(n => n.IsAromatic).Returns(false);
m_bond1.SetupGet(n => n.Order).Returns(BondOrder.Single);
m_bond2.SetupGet(n => n.Order).Returns(BondOrder.Single);
Assert.IsTrue(matcher.Matches(bond1, bond2));
Assert.IsTrue(matcher.Matches(bond2, bond1));
}