ketatam
Obtaining confidence values from the model
Hi there, thanks a lot for your work on this software, its quite impressive. However, I'm trying to understand if their is a way to obtain the confidence values of each predicted pose ?
I printed out the prediction pickle and got a list composed of this data structure (40 copies of it per number of sampled structures):
name='2Q3A', center=[1, 3], receptor={ pos=[117, 3], x=[117, 1281], }, ligand={ pos=[117, 3], x=[117, 1281], }, (receptor, contact, receptor)={ edge_index=[2, 2340] }, (ligand, contact, ligand)={ edge_index=[2, 2340] } ), -7.416438102722168)]]
I suspected the -7.41 to be the gradient value and not the confidence one, but I also couldn't find any clear way how to get a handle on this via main_inf.py Could you please advise ?
Kindest regards, Yoav
Hi @yoavatsmonraz81 ,
Did you find a solution? I'm facing a similar issue and would appreciate any insights.
Thanks!
Hello @yoavatsmonraz81 , @YFeriel , Any news on the matter? It's October and sadly no one replied or updated README.
None that i am aware of. I just moved on to other software.
Dr. Yoav Atsmon Raz Head of Computational Biology DenovAI Biotech Ltd. AION Labs, 4 Oppenheimer, Rehovot, 7670104, Israel https://denovai.comhttps://denovai.com/ @.***
From: Sue-Fwl @.> Sent: Sunday, 20 October 2024 5:04 To: ketatam/DiffDock-PP @.> Cc: Yoav Atsmon Raz @.>; Mention @.> Subject: Re: [ketatam/DiffDock-PP] Obtaining confidence values from the model (Issue #26)
Hello @yoavatsmonraz81https://github.com/yoavatsmonraz81 , @YFerielhttps://github.com/YFeriel , Any news on the matter? It's October and sadly no one replied or updated README.
— Reply to this email directly, view it on GitHubhttps://github.com/ketatam/DiffDock-PP/issues/26#issuecomment-2424405041, or unsubscribehttps://github.com/notifications/unsubscribe-auth/BD3F5JWO5IJPSADDZW7LRGTZ4MFRNAVCNFSM6AAAAABFG75OYKVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDIMRUGQYDKMBUGE. You are receiving this because you were mentioned.Message ID: @.@.>>
None that i am aware of. I just moved on to other software. … -------------------------------------- Dr. Yoav Atsmon Raz Head of Computational Biology DenovAI Biotech Ltd. AION Labs, 4 Oppenheimer, Rehovot, 7670104, Israel https://denovai.comhttps://denovai.com/ @.*** From: Sue-Fwl @.> Sent: Sunday, 20 October 2024 5:04 To: ketatam/DiffDock-PP @.> Cc: Yoav Atsmon Raz @.>; Mention @.> Subject: Re: [ketatam/DiffDock-PP] Obtaining confidence values from the model (Issue #26) Hello @yoavatsmonraz81https://github.com/yoavatsmonraz81 , @YFerielhttps://github.com/YFeriel , Any news on the matter? It's October and sadly no one replied or updated README. — Reply to this email directly, view it on GitHub<#26 (comment)>, or unsubscribehttps://github.com/notifications/unsubscribe-auth/BD3F5JWO5IJPSADDZW7LRGTZ4MFRNAVCNFSM6AAAAABFG75OYKVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDIMRUGQYDKMBUGE. You are receiving this because you were mentioned.Message ID: @.@.>>
Thank you!