*/
@Test
public void testGetInchiFromLandDAlanine3D() throws Exception {
// L-Alanine
IAtomContainer acL = new AtomContainer();
IAtom a1L = new Atom("C", new Point3d(-0.358, 0.819, 20.655));
IAtom a2L = new Atom("C", new Point3d(-1.598, -0.032, 20.905));
IAtom a3L = new Atom("N", new Point3d(-0.275, 2.014, 21.574));
IAtom a4L = new Atom("C", new Point3d(0.952, 0.043, 20.838));
IAtom a5L = new Atom("O", new Point3d(-2.678, 0.479, 21.093));
IAtom a6L = new Atom("O", new Point3d(-1.596, -1.239, 20.958));
a1L.setImplicitHydrogenCount(1);
a3L.setImplicitHydrogenCount(2);
a4L.setImplicitHydrogenCount(3);
a5L.setImplicitHydrogenCount(1);
acL.addAtom(a1L);
acL.addAtom(a2L);
acL.addAtom(a3L);
acL.addAtom(a4L);
acL.addAtom(a5L);
acL.addAtom(a6L);
acL.addBond(new Bond(a1L, a2L, CDKConstants.BONDORDER_SINGLE));
acL.addBond(new Bond(a1L, a3L, CDKConstants.BONDORDER_SINGLE));
acL.addBond(new Bond(a1L, a4L, CDKConstants.BONDORDER_SINGLE));
acL.addBond(new Bond(a2L, a5L, CDKConstants.BONDORDER_SINGLE));
acL.addBond(new Bond(a2L, a6L, CDKConstants.BONDORDER_DOUBLE));
Assert.assertEquals(gen.generateInchi(acL).getInChI(), "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1");
// D-Alanine
IAtomContainer acD = new AtomContainer();
IAtom a1D = new Atom("C", new Point3d(0.358, 0.819, 20.655));
IAtom a2D = new Atom("C", new Point3d(1.598, -0.032, 20.905));
IAtom a3D = new Atom("N", new Point3d(0.275, 2.014, 21.574));
IAtom a4D = new Atom("C", new Point3d(-0.952, 0.043, 20.838));
IAtom a5D = new Atom("O", new Point3d(2.678, 0.479, 21.093));
IAtom a6D = new Atom("O", new Point3d(1.596, -1.239, 20.958));
a1D.setImplicitHydrogenCount(1);
a3D.setImplicitHydrogenCount(2);
a4D.setImplicitHydrogenCount(3);
a5D.setImplicitHydrogenCount(1);
acD.addAtom(a1D);
acD.addAtom(a2D);
acD.addAtom(a3D);
acD.addAtom(a4D);
acD.addAtom(a5D);
acD.addAtom(a6D);
acD.addBond(new Bond(a1D, a2D, CDKConstants.BONDORDER_SINGLE));
acD.addBond(new Bond(a1D, a3D, CDKConstants.BONDORDER_SINGLE));
acD.addBond(new Bond(a1D, a4D, CDKConstants.BONDORDER_SINGLE));
acD.addBond(new Bond(a2D, a5D, CDKConstants.BONDORDER_SINGLE));
acD.addBond(new Bond(a2D, a6D, CDKConstants.BONDORDER_DOUBLE));
//"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1");
Assert.assertEquals(gen.generateInchi(acL).getInChI(), "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1");
}