/// <summary>
/// Get molecule string in correct format
/// </summary>
/// <param name="vo"></param>
/// <param name="structureExportFormat"></param>
/// <returns></returns>
string GetMoleculeString(
object vo,
ExportStructureFormat structureExportFormat)
{
string molString = "";
MoleculeMx cs = (MoleculeMx)vo;
if (structureExportFormat == ExportStructureFormat.Chime)
{
molString = cs.GetChimeString(); // save structure as Chime
}
else if (structureExportFormat == ExportStructureFormat.Smiles)
{
molString = cs.GetSmilesString(); // save structure as Smiles
}
else if (structureExportFormat == ExportStructureFormat.Molfile)
{
molString = cs.GetMolfileString(); // save structure as molfile
}
else // save structure as molfile as default
{
molString = cs.GetMolfileString();
}
return(molString);
}
/// <summary>
/// Convert any ChemicalStructures containing a sketch value to a ChimeString for proper serialization
/// </summary>
/// <param name="oa"></param>
public static void ConvertMoleculesToChimeStrings(object[] oa)
{
for (int ci = 0; ci < oa.Length; ci++)
{
if (!(oa[ci] is MoleculeMx))
{
continue;
}
MoleculeMx cs = oa[ci] as MoleculeMx;
if (Math.Abs(1) == 1)
{
continue; // noop for now
}
//if (cs.Type != StructureFormat.Sketch) continue; // obsolete
MoleculeFormat type = MoleculeFormat.Chime;
string value = cs.GetChimeString();
cs.SetPrimaryTypeAndValue(type, value);
}
}
