/// <summary>
/// Filter the mappings for those which cover a unique set of atoms in the
/// target. The unique atom mappings are a subset of the unique bond
/// matches.
/// </summary>
/// <returns>fluent-api instance</returns>
/// <seealso cref="GetUniqueBonds"/>
public Mappings GetUniqueAtoms()
{
// we need the unique predicate to be reset for each new iterator -
// otherwise multiple iterations are always filtered (seen before)
var m = new UniqueAtomMatches();
return(new Mappings(query, target, iterable.Where(n => m.Apply(n))));
}
public void UniqueAtoms()
{
UniqueAtomMatches uam = new UniqueAtomMatches();
Assert.IsTrue(uam.Apply(new int[] { 1, 2, 3, 4 }));
Assert.IsTrue(uam.Apply(new int[] { 1, 2, 3, 5 }));
Assert.IsFalse(uam.Apply(new int[] { 4, 3, 2, 1 }));
Assert.IsFalse(uam.Apply(new int[] { 1, 5, 2, 3 }));
}
public void UniqueBonds()
{
IAtomContainer query = Smi("C1CCC1");
IAtomContainer target = Smi("C12C3C1C23");
var mappings = VentoFoggia.CreateSubstructureFinder(query).MatchAll(target);
// using unique atoms we may think we only found 1 mapping
{
var p = new UniqueAtomMatches();
Assert.AreEqual(1, mappings.Count(p.Apply));
}
// when in fact we found 4 different mappings
{
var p = new UniqueBondMatches(GraphUtil.ToAdjList(query));
Assert.AreEqual(3, mappings.Count(p.Apply));
}
}
