public void TestProject()
{
var chirality = new LigancyFourChirality(molecule.Atoms[1], ligands, TetrahedralStereo.Clockwise);
chirality.Project(ligands);
Assert.AreEqual(TetrahedralStereo.Clockwise, chirality.Stereo);
}
public void TestProjectTwoChanges()
{
var chirality = new LigancyFourChirality(molecule.Atoms[1], ligands, TetrahedralStereo.Clockwise);
var newLigands = new ILigand[] { ligands[1], ligands[0], ligands[3], ligands[2] };
chirality = chirality.Project(newLigands);
Assert.AreEqual(TetrahedralStereo.Clockwise, chirality.Stereo);
}
/// <summary>
/// Returns the R or S chirality according to the CIP rules, based on the given
/// chirality information.
/// </summary>
/// <param name="stereoCenter">Chiral center for which the CIP chirality is to be
/// determined as <see cref="LigancyFourChirality"/> object.</param>
/// <returns>A <see cref="CIPChirality"/> value.</returns>
public static CIPChirality GetCIPChirality(LigancyFourChirality stereoCenter)
{
var ligands = Order(stereoCenter.Ligands);
var rsChirality = stereoCenter.Project(ligands);
bool allAreDifferent = CheckIfAllLigandsAreDifferent(ligands);
if (!allAreDifferent)
{
return(CIPChirality.None);
}
if (rsChirality.Stereo == TetrahedralStereo.Clockwise)
{
return(CIPChirality.R);
}
return(CIPChirality.S);
}
