chunqiux / GraSR

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How to generate structure 'database' #1

Open danmaclean opened 1 year ago

danmaclean commented 1 year ago

Hi

How is it possible to generate a structure database from my own protein structures in order to search with new proteins? I tried to generate new descriptors but it seems this is just for a proteins that already have the .pkl generated.

chunqiux commented 1 year ago

Hi, our tool can be directly used for descriptor generation. The descriptors will be stored as pkl format. The inputs are the pdb files of your protein structures :)

danmaclean commented 1 year ago

Thanks. But what is the command for this? It certainly isn't clear to me from the guide.

chunqiux commented 1 year ago

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