public void CreateExplicitH()
{
var m_container = new Mock <IAtomContainer>(); var container = m_container.Object;
m_container.SetupGet(n => n.Atoms.Count).Returns(5);
var m_c1 = new Mock <IAtom>(); var c1 = m_c1.Object;
var m_o2 = new Mock <IAtom>(); var o2 = m_o2.Object;
var m_n3 = new Mock <IAtom>(); var n3 = m_n3.Object;
var m_c4 = new Mock <IAtom>(); var c4 = m_c4.Object;
var m_h5 = new Mock <IAtom>(); var h5 = m_h5.Object;
m_container.SetupGet(n => n.Atoms[0]).Returns(c1);
m_container.SetupGet(n => n.Atoms[1]).Returns(o2);
m_container.SetupGet(n => n.Atoms[2]).Returns(n3);
m_container.SetupGet(n => n.Atoms[3]).Returns(c4);
m_container.SetupGet(n => n.Atoms[4]).Returns(h5);
m_container.SetupGet(n => n.Atoms).Returns(new[] { c1, o2, n3, c4, h5 });
var m_tc = new Mock <ITetrahedralChirality>(); var tc = m_tc.Object;
m_tc.SetupGet(n => n.ChiralAtom).Returns(c1);
m_tc.SetupGet(n => n.Ligands).Returns(new IAtom[] { o2, n3, c4, h5 });
m_tc.SetupGet(n => n.Stereo).Returns(TetrahedralStereo.Clockwise);
m_container.Setup(n => n.StereoElements).Returns(new[] { tc });
IStereoEncoder encoder = new TetrahedralElementEncoderFactory().Create(container, Array.Empty <int[]>()); // graph not used
Assert.AreEqual(-1, GetGeometricParity(encoder).Parity); // clockwise
}
public void CreateImplicitH_back()
{
var m_container = new Mock <IAtomContainer>(); var container = m_container.Object;
var m_c1 = new Mock <IAtom>(); var c1 = m_c1.Object;
var m_o2 = new Mock <IAtom>(); var o2 = m_o2.Object;
var m_n3 = new Mock <IAtom>(); var n3 = m_n3.Object;
var m_c4 = new Mock <IAtom>(); var c4 = m_c4.Object;
m_container.SetupGet(n => n.Atoms[0]).Returns(c1);
m_container.SetupGet(n => n.Atoms[1]).Returns(o2);
m_container.SetupGet(n => n.Atoms[2]).Returns(n3);
m_container.SetupGet(n => n.Atoms[3]).Returns(c4);
m_container.SetupGet(n => n.Atoms).Returns(new[] { c1, o2, n3, c4 });
var m_tc = new Mock <ITetrahedralChirality>(); var tc = m_tc.Object;
m_tc.SetupGet(n => n.ChiralAtom).Returns(c1);
m_tc.SetupGet(n => n.Ligands).Returns(new IAtom[] { o2, n3, c4, c1 // <-- represents implicit H
});
m_tc.SetupGet(n => n.Stereo).Returns(TetrahedralStereo.Clockwise);
m_container.Setup(n => n.StereoElements).Returns(new[] { tc });
IStereoEncoder encoder = new TetrahedralElementEncoderFactory().Create(container, Array.Empty <int[]>()); // graph not used
Assert.AreEqual(-1, GetGeometricParity(encoder).Parity); // clockwise (we didn't have to move the implied H)
}
public void CreateImplicitH_front()
{
var m_container = new Mock <IAtomContainer>(); var container = m_container.Object;
var m_c1 = new Mock <IAtom>(); var c1 = m_c1.Object;
var m_o2 = new Mock <IAtom>(); var o2 = m_o2.Object;
var m_n3 = new Mock <IAtom>(); var n3 = m_n3.Object;
var m_c4 = new Mock <IAtom>(); var c4 = m_c4.Object;
m_container.SetupGet(n => n.Atoms[0]).Returns(c1);
m_container.SetupGet(n => n.Atoms[1]).Returns(o2);
m_container.SetupGet(n => n.Atoms[2]).Returns(n3);
m_container.SetupGet(n => n.Atoms[3]).Returns(c4);
m_container.SetupGet(n => n.Atoms).Returns(new[] { c1, o2, n3, c4 });
var m_tc = new Mock <ITetrahedralChirality>(); var tc = m_tc.Object;
m_tc.SetupGet(n => n.ChiralAtom).Returns(c1);
m_tc.SetupGet(n => n.Ligands).Returns(new IAtom[] { c1, // <-- represents implicit H
o2, n3, c4, });
m_tc.SetupGet(n => n.Stereo).Returns(TetrahedralStereo.Clockwise);
m_container.Setup(n => n.StereoElements).Returns(new[] { tc });
IStereoEncoder encoder = new TetrahedralElementEncoderFactory().Create(container, Array.Empty <int[]>()); // graph not used
// anti-clockwise (inverted as we had to move the implicit H to the back
// with an odd number of inversions)
Assert.AreEqual(1, GetGeometricParity(encoder).Parity);
}