SDF File to IUPAC Conversion

Sarika_Gupta · July 10, 2015, 2:32pm

I have a .SDF file and I want it to generate the IUPAC names in CSV format. Is it possible to be done in KNIME.

Ellert_van_Koperen · July 10, 2015, 9:53pm

Sure, and quite easy too.

Read in the sdf, generate the names using for example rdkit, remove all not-needed columns, write out as csv.

Sarika_Gupta · July 11, 2015, 10:40am

Hi Ellert... I tried the way as suggested by you.. but for some reason keep getting the empty csv....

Ellert_van_Koperen · July 12, 2015, 2:39pm

Ah, you might have to convert the results of any calculations and conversions to strings explicitly.

Check the output of every step.