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HaotianZhangAI4Science / ResGen

3D_Molecular_Generation
MIT License
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docking evaluate #5

Open ZJoYuan opened 1 year ago

ZJoYuan commented 1 year ago

Hello! Can you provide the code for evaluating moleculars docking in the paper?Thank you!

HaotianZhangAI4Science commented 1 year ago

Sure! It is now in the ./evaluation/docking_evaluation.py. Change the file path to your own results!

ZJoYuan commented 1 year ago

Unfortunately, I did not find the ./evaluation/docking_evaluation.py, only the ./evaluation/docking_utils.py , but this file has many bugs and can not run successfully. Could you update this file or upload a new evaluating file?

HaotianZhangAI4Science commented 1 year ago

Sorry I forgot to commit the change. Now these files have been updated.

ZJoYuan commented 1 year ago

It's sad that when running the ./evaluation/docking_evaluation.py, the error as shown in the figure appears. I think this is caused by the .pdbqt file not being generated. Could you please modify the code?

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HaotianZhangAI4Science commented 11 months ago

Dear ZJoYuan, I have created a comprehensive docking scripts at the https://github.com/HaotianZhangAI4Science/AI-Physics-DrugDiscovery/tree/main/pydocking. Hope this project can help you!