public void TestGetFunctionalGroupSubstructureSet()
{
var smarts = StandardSubstructureSets.GetFunctionalGroupSMARTS();
Assert.IsNotNull(smarts);
Assert.AreEqual(307, smarts.Count());
}
/// <summary>
/// Set up the fingerprinter to use the fragments from <see cref="StandardSubstructureSets"/>.
/// </summary>
public SubstructureFingerprinter()
{
try
{
SetSmarts(StandardSubstructureSets.GetFunctionalGroupSMARTS());
}
catch (Exception ex)
{
throw new InvalidOperationException("Could not load SMARTS patterns", ex);
}
}
public void TestSize()
{
SubstructureFingerprinter fp;
fp = new SubstructureFingerprinter();
Assert.AreEqual(307, fp.Length);
fp = new SubstructureFingerprinter(StandardSubstructureSets.GetFunctionalGroupSMARTS());
Assert.AreEqual(307, fp.Length);
fp = new SubstructureFingerprinter(StandardSubstructureSets.GetCountableMACCSSMARTS());
Assert.AreEqual(142, fp.Length);
}