could you provide a tutorial about importing data to predict?

CSUBioGroup / GraphscoreDTA

A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity

GNU General Public License v3.0

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could you provide a tutorial about importing data to predict? #3

Open PuziJiang opened 8 months ago

PuziJiang commented 8 months ago

Dear sir, I want to use the software to predict protein-ligand binding affinity. However, I don't know how to use the function "predict.py". It lacks annotations and I don't know which type of data I should import. Could you provide a tutorial? thanks.

CSUBioGroup commented 1 month ago

We provide the input file in the release page (https://github.com/CSUBioGroup/GraphscoreDTA/releases/tag/Data). You can download it to ./test_set/. Then, you can predict the affinity by using the command "python predict.py".