> Can you create a MDL V2000 molfile with FC(Cl)BrI as compound, make >sure it has the stereo field, *and* let me know if that file >represents the R or S species? Then I will write a patch to add this >functionality.
Attached compound CID_79058.sdf is S isomer of FC(Cl)BrH downloaded from pubchem. However, it is not just stereo information missing. Look at the second compound (73393) and see how cdk writes that compound. both columns 6 (charge) and 7 (stereo parity) get lost. Some programs rely on information on these columns and it is nice to have SDF in the same format as oechem and Marvin. Also CDK writes CHG cards differently (Check 73393) Thanks. Lochana
CID_73393.sdf
Description: Binary data
CID_79058.sdf
Description: Binary data
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