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jamesgleave / DD_protocol

Official repository for the Deep Docking protocol
MIT License
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Question about test_set/valid_set in iteration_2-N #2

Closed xllgit closed 2 years ago

xllgit commented 2 years ago

In the paper "a graphical user interface for deep learning-acceleratedArtificial intelligence–enabled virtual screening of largeultra-large chemical libraries ( with Ddeep Ddocking)", it says that the validation and test sets are generated only during the first iteration. I think it means the validation and test set and only generated in the first iteration and will be used in the subsequent iterations. But, when I l checked the code in "scripts_1/sampling.py" I found it generated new test_set and valid_set in the iteration 2-N. If the test_set and valid_set is new generated, I have to do the docking for test_set and valid_set. So, which one is right? Whether the valid_set and test_set will be generated in every iteration or not?

xllgit commented 2 years ago

I find he answer now. The generated validation and test set are concat to train set in the file "scripts_2/progressive_docking.py" and the test set and valid set used in iteration 2-N are the sets generated in iteration 1. There is nothing wrong here.