private static PharmacophoreAtom NewPCoreAtom(IAtomContainer input, PharmacophoreQueryAtom qatom, string smarts, int[] mapping)
{
var coords = GetEffectiveCoordinates(input, mapping);
var patom = new PharmacophoreAtom(smarts, qatom.Symbol, coords);
// n.b. mapping[] copy is mad by pcore atom
patom.SetMatchingAtoms(mapping);
return(patom);
}
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]);
}
public void TestEquals()
{
PharmacophoreAtom patom1 = new PharmacophoreAtom("[CX2]N", "Amine", Vector3.Zero);
patom1.SetMatchingAtoms(new int[] { 1, 4, 5 });
PharmacophoreAtom patom2 = new PharmacophoreAtom("[CX2]N", "Amine", Vector3.Zero);
patom2.SetMatchingAtoms(new int[] { 1, 4, 5 });
PharmacophoreAtom patom3 = new PharmacophoreAtom("[CX2]N", "Amine", new Vector3(0, 1, 0));
patom3.SetMatchingAtoms(new int[] { 1, 4, 5 });
PharmacophoreAtom patom4 = new PharmacophoreAtom("[CX2]N", "Amine", Vector3.Zero);
patom4.SetMatchingAtoms(new int[] { 1, 4, 6 });
Assert.AreEqual(patom2, patom1);
Assert.AreNotSame(patom3, patom1);
Assert.AreNotSame(patom4, patom1);
}
