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Goodman-lab / DP5

Python workflow for DP5 and DP4 analysis of organic molecules
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What type of file should I import？Can you give some examples？ #17

Closed youngbee12 closed 4 years ago

youngbee12 commented 4 years ago

图片

KristapsE commented 4 years ago

All of the files used in the study in the arrangement fit for running DP4-AI have been released on the Cambridge repository here:

https://www.repository.cam.ac.uk/handle/1810/303161

I would suggest you download a few of these, they should give you a better idea of what the input data is expected. Structures are expected to be in sdf format. Generally either several structure candidates, or one candidate in combination with automatic diastereomer generation is used. NMR can be either NMR description or a Bruker raw NMR data folder (examples of both are available in the link above in the compound folders).