void Main()
{
IAtomContainer someMolecule = null;
StereoElementFactory someFactory = null;
{
#region
IAtomContainer container = someMolecule;
StereoElementFactory stereo = StereoElementFactory.Using2DCoordinates(container).InterpretProjections(Projection.Haworth);
// set the elements replacing any existing elements
container.SetStereoElements(stereo.CreateAll());
// adding elements individually is also possible but existing elements are
// are not removed
foreach (var element in stereo.CreateAll())
{
container.StereoElements.Add(element);
}
#endregion
}
{
#region CreateTetrahedral_int
StereoElementFactory factory = someFactory; // 2D/3D
IAtomContainer container = someMolecule; // container
for (int v = 0; v < container.Atoms.Count; v++)
{
// ... verify v is a stereo atom ...
ITetrahedralChirality element = factory.CreateTetrahedral(v, null);
if (element != null)
{
container.StereoElements.Add(element);
}
}
#endregion
}
{
#region CreateTetrahedral_IAtom
StereoElementFactory factory = someFactory; // 2D/3D
IAtomContainer container = someMolecule; // container
foreach (var atom in container.Atoms)
{
// ... verify atom is a stereo atom ...
ITetrahedralChirality element = factory.CreateTetrahedral(atom, null);
if (element != null)
{
container.StereoElements.Add(element);
}
}
#endregion
}
{
#region CreateGeometric_IBond
StereoElementFactory factory = someFactory; // 2D/3D
IAtomContainer container = someMolecule; // container
foreach (var bond in container.Bonds)
{
if (bond.Order != BondOrder.Double)
{
continue;
}
// ... verify bond is a stereo bond...
IDoubleBondStereochemistry element = factory.CreateGeometric(bond, null);
if (element != null)
{
container.StereoElements.Add(element);
}
}
#endregion
}
{
#region CreateExtendedTetrahedral
StereoElementFactory factory = someFactory; // 2D/3D
IAtomContainer container = someMolecule; // container
for (int v = 0; v < container.Atoms.Count; v++)
{
// ... verify v is a stereo atom ...
ExtendedTetrahedral element = factory.CreateExtendedTetrahedral(v, null);
if (element != null)
{
container.StereoElements.Add(element);
}
}
#endregion
}
{
IAtomContainer container = someMolecule; // container
#region InterpretProjections
StereoElementFactory factory =
StereoElementFactory.Using2DCoordinates(container)
.InterpretProjections(Projection.Fischer, Projection.Haworth);
#endregion
}
}
