Obtaining confidence values from the model

[yoavatsmonraz81]

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

[YFeriel]

Hi @yoavatsmonraz81 ,

Did you find a solution? I'm facing a similar issue and would appreciate any insights.

Thanks!

[Sue-Fwl]

Hello @yoavatsmonraz81 , @YFeriel ,
Any news on the matter? It's October and sadly no one replied or updated README.

[yoavatsmonraz81]

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.com<https://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 @yoavatsmonraz81<https://github.com/yoavatsmonraz81> , @YFeriel<https://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 unsubscribe<https://github.com/notifications/unsubscribe-auth/BD3F5JWO5IJPSADDZW7LRGTZ4MFRNAVCNFSM6AAAAABFG75OYKVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDIMRUGQYDKMBUGE>. You are receiving this because you were mentioned.Message ID: ***@***.******@***.***>>

[Sue-Fwl]

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!