static void Main()
{
string inchi = "inchi";
#region
// Get InChIToStructure
InChIToStructure intostruct = InChIToStructure.FromInChI(inchi, ChemObjectBuilder.Instance);
InChIReturnCode ret = intostruct.ReturnStatus;
if (ret == InChIReturnCode.Warning)
{
// Structure generated, but with warning message
Console.WriteLine($"InChI warning: {intostruct.Message}");
}
else if (ret != InChIReturnCode.Ok)
{
// Structure generation failed
throw new CDKException($"Structure generation failed: {ret.ToString()} [{intostruct.Message}]");
}
IAtomContainer container = intostruct.AtomContainer;
#endregion
}
public void TestGetInChIToStructure_String_IChemObjectBuilder_List()
{
var parser = InChIToStructure.FromInChI("InChI=1/ClH/h1H", ChemObjectBuilder.Instance, new List <string>());
Assert.IsNotNull(parser);
}
public void TestGetInChIToStructure_String_IChemObjectBuilder_NullList()
{
InChIToStructure.FromInChI("InChI=1/ClH/h1H", ChemObjectBuilder.Instance, (List <string>)null);
}
