/// <summary>
/// Create a pharmacophore group.
/// </summary>
/// <param name="pharmacophoreAtom">A previously created pharmacophore group</param>
public PharmacophoreAtom(PharmacophoreAtom pharmacophoreAtom)
{
Smarts = pharmacophoreAtom.Smarts;
this.Symbol = pharmacophoreAtom.Symbol;
Point3D = pharmacophoreAtom.Point3D;
if (pharmacophoreAtom.GetMatchingAtoms() != null)
{
var indices = pharmacophoreAtom.GetMatchingAtoms();
matchingAtoms = new int[indices.Length];
Array.Copy(indices, 0, matchingAtoms, 0, indices.Length);
}
}
public void TestMatchingAtoms()
{
PharmacophoreAtom patom = new PharmacophoreAtom("[CX2]N", "Amine", Vector3.Zero);
patom.SetMatchingAtoms(new int[] { 1, 4, 5 });
int[] indices = patom.GetMatchingAtoms();
Assert.AreEqual(1, indices[0]);
Assert.AreEqual(4, indices[1]);
Assert.AreEqual(5, indices[2]);
}
