sdf upload

[Daniel Whelligan]

Dear Kevin,

 

Thank you very much for creating LICSS and making it freely available.  We are about to start using it to keep track of a medicinal chemistry project here at the University of Surrey.  I have it all working nicely when I manually input SMILES or draw a structure, but I am unable to upload an sdf file either from Chembridge, Enamine or created in LICSS itself and exported.  I receive a "Critical error during SDF file import" error.  I've tried pressing Yes and No for importing it to a New Worksheet and I've tried enabling a new sheet first.  Am I doing something wrong here?

 

Thank you in advance for any help or advice.

 

Best regards,

 

Dan

[Kevin Lawson]

Hi Dan

Not quite sure what is happening here. I have just tried it out with a Chembridge-derived SDF file (attached) and it appeared to work OK. Here's what I did: with LICSS v3 installed, I opened a blank workbook in Excel. I enabled it with <Ctrl E> then selected the whole of column B and hit <Ctrl Shift M> (to define the Smiles range). I then selected the LICSS Programs tab and, from the menu, chose 'Import SDF File'. I navigated to the attached file and double-clicked it. I was asked about whether I wanted to import to a new sheet and replied 'No' (the java import program gets called at this point). The final prompt was 'Select cell for data import' and I selected cell A1 then OK. The four structures then came in correctly with the Smiles in Column B. Perhaps you could try this out and see if this works for you?

Best wishes

Kevin

[Daniel Whelligan]

Dear Kevin,

Thanks for replying so quickly. I repeated exactly what you said and it worked perfectly, so I went back to my old spreadsheet and did it again and it also worked perfectly! I did exactly the same as yesterday for the old one so don't understand it. Sorry to have bothered you.

Best regards,

Dan