Exemple #1
0
        /// <summary>
        /// Set integer ImplicitHydrogenCount (isotope value) for an atom
        /// </summary>
        /// <param name="atom"></param>
        /// <param name="hcnt"></param>

        public static void SetImplicitHydrogenCount(
            IAtom atom,
            int hcnt)
        {
            atom.setImplicitHydrogenCount(new java.lang.Integer(hcnt));
            return;
        }
Exemple #2
0
        /// <summary>
        /// Increment the implicit hydrogen count of the provided atom. If the atom
        /// was a non-pseudo atom and had an unset hydrogen count an exception is
        /// thrown.
        /// </summary>
        /// <param name="atom"> an atom to increment the hydrogen count of </param>
        private static void incrementImplHydrogenCount(IAtom atom)
        {
            int?hCount = atom.getImplicitHydrogenCount().intValue();

            if (hCount == null)
            {
                if (!(atom is IPseudoAtom))
                {
                    throw new System.ArgumentException("a non-pseudo atom had an unset hydrogen count");
                }
                hCount = 0;
            }

            atom.setImplicitHydrogenCount(new java.lang.Integer((int)hCount + 1));
        }