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Fenglei104 / DeepPROTACs

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Preparing Input Data in Batches #13

Closed adarsh-acog closed 8 months ago

adarsh-acog commented 8 months ago

Hello @Fenglei104 I have a set of data points and for each of them, I have ligase_ligand.mol2, ligase_pocket.mol2, target_ligand.mol2, target_pocket.mol2 and linker.smi file. I want to load the data up in batches and perform prediction in one go. Could you help me with this? I don't want to loop over each folder to perform prediction. Under your case_study.ipynb, I observed that you loaded up .pt objects and then performed prediction on them. How did you build those .pt files? Could you help me with this step?

adarsh-acog commented 8 months ago

Figured it out. Got confused since there were two PROTACSet object definitions. If I just want to predict for bulk data points. I need to tweak the code and remove portions corresponding to label. And now it is able to predict for bulk inputs. Closing this issue.