public void BenzeneNonIdentical()
{
int[] match = VentoFoggia.CreateIdenticalFinder(TestMoleculeFactory.MakeBenzene()).Match(TestMoleculeFactory.MakeNaphthalene());
Assert.IsTrue(Compares.AreDeepEqual(Array.Empty <int>(), match));
int count = VentoFoggia.CreateIdenticalFinder(TestMoleculeFactory.MakeBenzene()).MatchAll(TestMoleculeFactory.MakeNaphthalene()).ToReadOnlyList().Count;
Assert.AreEqual(0, count);
}
public void BenzeneIdentical()
{
int[] match = VentoFoggia.CreateIdenticalFinder(TestMoleculeFactory.MakeBenzene()).Match(TestMoleculeFactory.MakeBenzene());
Assert.IsTrue(Compares.AreDeepEqual(new int[] { 0, 1, 2, 3, 4, 5 }, match));
int count = VentoFoggia.CreateIdenticalFinder(TestMoleculeFactory.MakeBenzene()).MatchAll(TestMoleculeFactory.MakeBenzene()).ToReadOnlyList().Count;
Assert.AreEqual(6, count); // note: aromatic one would be 12
}
/// <summary>
/// Create a pattern which can be used to find molecules which are the same
/// as 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 CreateIdenticalFinder(IAtomContainer query)
{
return(VentoFoggia.CreateIdenticalFinder(query));
}