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JeffSHF / ColabDock

Code for ColabDock paper
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The program does not run in google Colab environment. #23

Open Transmitsim opened 5 months ago

Transmitsim commented 5 months ago

I am not computer knowledgeable, so I need help, please!

Starting with the very first step, "Docking Template", I couldn't upload the docking template. I received some assistance from someone who added the following code, which made it possible for me to choose local files to upload: from google.colab import files files.upload()

But each of the next steps also failed to run. For example, "Input Structures" required the following additional code: import os config = {}

I am not able to do such coding myself, and I remained unable to actually run the program despite these and other fixes, because of the following error:

NameError: name 'prep_path' is not defined

JeffSHF commented 5 months ago

Hi, there. You can directly upload your template by clicking the bottons shown below. 图片 Remember to make correct settings according to your uploaded template. 图片 There are further detailed discriptions in https://github.com/JeffSHF/ColabDock/blob/main/config.py. Feel free to post comments if you have further questions.