예제 #1
0
        public void AromaticBondTypesEnabled()
        {
            IAtomContainer mol = builder.NewAtomContainer();

            mol.Atoms.Add(builder.NewAtom("C"));
            mol.Atoms.Add(builder.NewAtom("C"));
            IBond bond = builder.NewBond(mol.Atoms[0], mol.Atoms[1], BondOrder.Unset);

            bond.IsAromatic = true;
            mol.Bonds.Add(bond);
            StringWriter sw = new StringWriter();

            using (MDLV2000Writer mdlw = new MDLV2000Writer(sw))
            {
                mdlw.SetWriteAromaticBondTypes(true);
                mdlw.Write(mol);
            }
            Assert.IsTrue(sw.ToString().Contains("  1  2  4  0  0  0  0 \n"));
        }