How to run inference on custom PDB + Problems with Installation

[DrLeucine]

Hi there,

I'd like to report a bug on installation. So far my workaround was to use dgl==0.9.0 rather than the dgl==0.7.0 you have in the requirements.

Also, is there an easy way to interface with the models for a custom set of PDBs? I'd prefer to avoid having to fiddle with the inference_rigid.py but from what it seems there's no way to pass custom sets other than perhaps inserting them as test data?

[AxelGiottonini]

Hey !

In order to use a custom set of PDBs I had to implement a dedicated preprocessing function in the UnboundBoundData builder, also I modified the train script so that it could use different datasets to train the model. So I don't think there is an easy way for what you want to do or at least I did not find it out.

[Elmiar0642]

Hey @AxelGiottonini Could you please share your Script containing the class UnboundBoundData ?

[AxelGiottonini]

Hey !

I need to check with my supervisor to update the visibility of my project... I'll keep you informed with it !

[PodevynLoris]

Hello @AxelGiottonini , could you finally share your script ?

[ELMIAR-0642]

Hey !

I need to check with my supervisor to update the visibility of my project... I'll keep you informed with it !

You have not updated yet bro! Can we get your scripts anytime sooner?