clob to smiles with stereochemistry information

Hi,

I like to convert the clob column into smiles with stereochemistry
information in clob, with jcf.molconvertv(blobcolumn,'SMILES').
What option should I specify for SMILES:x?

I expect the output to be like ‘NC1[C@@H]2CC[C@@H](C2)C1’.

 

 Thanks,

--Ling

Hi Ling,

Tetrahedral stereo information is not lost during the default (without any export option) conversion to SMILES.

Nevertheless, here you find the list of the available export options to SMILES.

Best regards,

Krisztina

Thanks!