How to export rows without SMILES?

User 656154c9b9

05-07-2016 14:56:21

Hi there,

I've got a dataset with some molecules of which some have a SMILES-String and some not. So, when i want to export the dataset as a .sdf, it only exports the rows with a SMILES-String. Does somebody have a solution for this issue?

ChemAxon 990acf0dec

06-07-2016 15:57:37


SDfile is a format that requires a molecular structure, so if you don't have any structure on a worksheet, the export will not work (in this case please save you can save it to a text file; no need for an SDFile). If you have at least one structure on a sheet, then if you have no structure for some rows, you can use the "Create No Structure" option, and in this case the structure field in the SDFile will contain an empty molecule for those records. Still, you have to specify which column the Molecule title should be taken from to identify your record in the SDFile. Please note that this option works only for rows where the Structure cell is empty!

On the other hand, you still have to convert your SMILES to structure before export, so I don't know how could you export rows without conversion.

Best regards,