/// <summary>
/// GetHydrogenAdder
/// </summary>
/// <returns></returns>
static CDKHydrogenAdder GetHydrogenAdder()
{
if (_hydrogenAdder == null)
{
_hydrogenAdder = CDKHydrogenAdder.getInstance(DefaultChemObjectBuilder);
}
return(_hydrogenAdder);
}
/// <summary>
/// Get the version of Java that was used to build the CDK .jar file
/// </summary>
/// <returns></returns>
/// <summary>
/// GetHydrogenAdder
/// </summary>
/// <returns></returns>
static CDKHydrogenAdder GetHydrogenAdder()
{
if (_hydrogenAdder == null)
{
_hydrogenAdder = CDKHydrogenAdder.GetInstance();
}
return(_hydrogenAdder);
}
public static void Script8_3()
{
var parser = new SmilesParser();
var hAdder = CDKHydrogenAdder.GetInstance();
var methanol = parser.ParseSmiles("CO");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methanol);
hAdder.AddImplicitHydrogens(methanol);
AtomContainerManipulator.ConvertImplicitToExplicitHydrogens(methanol);
var dimethoxymethane = parser.ParseSmiles("COC");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(dimethoxymethane);
hAdder.AddImplicitHydrogens(dimethoxymethane);
AtomContainerManipulator.ConvertImplicitToExplicitHydrogens(dimethoxymethane);
var water = parser.ParseSmiles("O");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(water);
hAdder.AddImplicitHydrogens(water);
AtomContainerManipulator.ConvertImplicitToExplicitHydrogens(water);
var reaction = new Reaction();
reaction.Reactants.Add(methanol, 2.0D);
reaction.Products.Add(dimethoxymethane);
reaction.Products.Add(water);
Console.WriteLine("Reactants:");
foreach (var reactant in reaction.Reactants)
{
var formula = MolecularFormulaManipulator.GetMolecularFormula(reactant);
Console.WriteLine(MolecularFormulaManipulator.GetString(formula));
}
Console.WriteLine("Products: ");
foreach (var product in reaction.Products)
{
var formula = MolecularFormulaManipulator.GetMolecularFormula(product);
Console.WriteLine(MolecularFormulaManipulator.GetString(formula));
}
}
