/// <summary>
/// Format structure for output to SDFile
/// </summary>
/// <param name="molid"></param>
void FormatSdfileStructure(
MoleculeMx cs)
{
string molFile, cid;
if (SS.I.RemoveLeadingZerosFromCids) // normal formatting
{
cid = CompoundId.Format(CurrentKey);
}
else
{
cid = CurrentKey; // just use internal formatting
}
cs = cs.Convert(Rf.StructureFlags | MoleculeTransformationFlags.RemoveStructureCaption, cid);
molFile = cs.GetMolfileString();
if (molFile.IndexOf("\r") < 0) // add carriage returns to molfile if it doesn't contain them
{
molFile = molFile.Replace("\n", "\r\n");
}
SdfLine = molFile;
return;
}