/// <summary>
/// Convert an InChI string to an IAtomContainer
/// </summary>
/// <param name="inchiString"></param>
/// <returns></returns>
public static IAtomContainer InChIToAtomContainer(string inchiString)
{
string warningMsg, errorMsg;
InChIGeneratorFactory factory = InChIGeneratorFactory.getInstance();
InChIToStructure intostruct = factory.getInChIToStructure(inchiString, DefaultChemObjectBuilder);
INCHI_RET ret = intostruct.getReturnStatus();
if (ret == INCHI_RET.WARNING) // Structure generated, but with warning message
{
warningMsg = "InChI warning: " + intostruct.getMessage();
}
else if (ret != INCHI_RET.OKAY) // Structure generation failed
{
errorMsg = "Structure generation failed failed: " + ret.toString() + " [" + intostruct.getMessage() + "]";
throw new Exception(errorMsg);
}
IAtomContainer mol = intostruct.getAtomContainer();
return(mol);
}
/// <summary>
/// Convert an InChI string to an IAtomContainer
/// </summary>
/// <param name="inchiString"></param>
/// <returns></returns>
public static IAtomContainer InChIToAtomContainer(string inchiString)
{
string warningMsg, errorMsg;
InChIGeneratorFactory factory = InChIGeneratorFactory.Instance;
InChIToStructure intostruct = factory.GetInChIToStructure(inchiString, ChemObjectBuilder.Instance);
InChIReturnCode ret = intostruct.ReturnStatus;
if (ret == InChIReturnCode.Warning) // Structure generated, but with warning message
{
warningMsg = "InChI warning: " + intostruct.Message;
}
else if (ret != InChIReturnCode.Ok) // Structure generation failed
{
errorMsg = "Structure generation failed failed: " + ret.ToString() + " [" + intostruct.Message + "]";
throw new Exception(errorMsg);
}
IAtomContainer mol = intostruct.AtomContainer;
return(mol);
}
static IAtomContainer ParseInChI(string inchi)
{
try
{
var structure = InChIToStructure.FromInChI(inchi);
if (structure.ReturnStatus == InChIReturnCode.Ok)
{
return(structure.AtomContainer);
}
}
catch (Exception)
{
}
return(null);
}
public static IAtomContainer MolFromInChI(string inchi)
{
try
{
var mol = InChIToStructure.FromInChI(inchi);
if (mol.ReturnStatus > InChIReturnCode.Warning)
{
throw new Exception(mol.Message);
}
return(mol.AtomContainer);
}
catch (Exception)
{
}
return(null);
}
