public static string MolToMolBlock(IAtomContainer mol, bool forceV3000 = false)
{
using (var sr = new StringWriter())
{
IChemObjectWriter w;
if (forceV3000 ||
mol.Atoms.Count > 999 ||
mol.Bonds.Count > 999)
{
w = new MDLV3000Writer(sr);
}
else
{
w = new MDLV2000Writer(sr);
}
try
{
w.Write(mol);
}
finally
{
w.Close();
}
return(sr.ToString());
}
}
/// <summary>
/// Convert mol to V3000 Molfile
/// </summary>
/// <param name="mol"></param>
/// <returns></returns>
public static string AtomContainerToMolFileV3000(IAtomContainer mol)
{
java.io.StringWriter sw = new java.io.StringWriter();
MDLV3000Writer writer = new MDLV3000Writer(sw);
writer.write(mol);
writer.close();
sw.close();
string molFile = sw.toString();
return(molFile);
}
/// <summary>
/// Convert mol to V3000 Molfile
/// </summary>
/// <param name="mol"></param>
/// <returns></returns>
public static string AtomContainerToMolFileV3000(IAtomContainer mol)
{
StringWriter sw = new StringWriter();
MDLV3000Writer writer = new MDLV3000Writer(sw);
writer.Write(mol);
writer.Close();
sw.Close();
string molFile = sw.ToString();
return(molFile);
}
