public void BenzeneSubsearch()
{
int[] match = VentoFoggia.FindSubstructure(TestMoleculeFactory.MakeBenzene()).Match(TestMoleculeFactory.MakeNaphthalene());
Assert.IsTrue(Compares.AreDeepEqual(new int[] { 2, 7, 6, 5, 4, 3 }, match));
int count =
VentoFoggia.FindSubstructure(TestMoleculeFactory.MakeBenzene()).MatchAll(
TestMoleculeFactory.MakeNaphthalene()).ToReadOnlyList().Count;
Assert.AreEqual(6, count); // note: aromatic one would be 24
}
public void NapthaleneSubsearch()
{
int[] match = VentoFoggia.FindSubstructure(TestMoleculeFactory.MakeNaphthalene()).Match(
TestMoleculeFactory.MakeBenzene());
Assert.IsTrue(Compares.AreDeepEqual(Array.Empty <int>(), match));
int count =
VentoFoggia.FindSubstructure(TestMoleculeFactory.MakeNaphthalene()).MatchAll(
TestMoleculeFactory.MakeBenzene()).ToReadOnlyList().Count;
Assert.AreEqual(0, count);
}
public void UniqueBonds()
{
IAtomContainer query = Smi("C1CCC1");
IAtomContainer target = Smi("C12C3C1C23");
var mappings = VentoFoggia.FindSubstructure(query).MatchAll(target);
// using unique atoms we may think we only found 1 mapping
{
var p = new UniqueAtomMatches();
Assert.AreEqual(1, mappings.Count(n => p.Apply(n)));
}
// when in fact we found 4 different mappings
{
var p = new UniqueBondMatches(GraphUtil.ToAdjList(query));
Assert.AreEqual(3, mappings.Count(n => p.Apply(n)));
}
}
/// <summary>
/// Create a pattern which can be used to find molecules which contain the
/// <paramref name="query"/> structure. The default structure search implementation is
/// <see cref="VentoFoggia"/>.
/// </summary>
/// <param name="query">the substructure to find</param>
/// <returns>a pattern for finding the <paramref name="query"/></returns>
/// <seealso cref="VentoFoggia"/>
public static Pattern FindSubstructure(IAtomContainer query)
{
return(VentoFoggia.FindSubstructure(query));
}
