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Goodman-lab / DP5

Python workflow for DP5 and DP4 analysis of organic molecules
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Request for a standard file #6

Closed sevenup233 closed 4 years ago

sevenup233 commented 4 years ago

Hello,

I have opened PyDP4_GUI.py to see the GUI platform, but when i try to imput my data and choose options to run the program, it always crash after i push the 'Calculate' buttom. Im not a professional of computational chemistry, but i realy want to experience this magic function. Could you give a successful file for example please.

Thank a lot. 00

KristapsE commented 4 years ago

Hi sevenup! All of the computational files as well as NMR data, both manually interpreted and raw data have been released on the Cambridge repository here: https://www.repository.cam.ac.uk/handle/1810/303161

All of the folders are organised for easy running of the program, as these are essentially the same folders we used during the development. I suggest you give some these a go and let us know if any further issues arise.