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jertubiana / ScanNet

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Precomputed ScanNet for all alphafold structures/PDB structure #1

Closed andreassteffen closed 2 years ago

andreassteffen commented 2 years ago

Hi, very nice work indeed! Do you happen to have precomputed the ScanNet binding probabilities for all alphafold/PDB structures and is there perhaps a way to download all of them? very many thanks, Andreas

jertubiana commented 2 years ago

Dear Andreas, Thank you for your interest in ScanNet. Unfortunately, we don't have precomputed values for all AlphaFold/PDB structures. It is possible to run the network over a list of inputs. For instance,

python predict_bindingsites.py list_inputs.txt --noMSA

Where list_inputs.txt is a simple text file such as:

1brs_A 2p6b_AB ...

The .txt extension is mandatory. All the results will be stored in the prediction folder.

If you need to run it over a few hundreds of structures, this should work fine. Hope this will help you. Jérôme

andreassteffen commented 2 years ago

thank you!