gaoshan

Is there a script file for model inference in GEM?

3

I am looking through the code of "apps/pretrained_compound/ChemRL/GEM", I see there is pre-train and finetune files for training model, but i have not found code for running inference. Is there...

Hi, Could you do me a favor ? I met a problem . I need to use an element of "compositor" in the pipeline. I add this " compositor name=mix...

What dataset for the built-in models?

1

Hi Developer, I see there are 5 default built-in models, including "redock_default2018_2","general_default2018_3", "crossdock_default2018" and 2 "Dense" models. It looks the redock model was built from the "redock" subset in Crossdock2020...

How to create protein XXX_nowat.pdb and correct gninatypes files

3

I am trying to re-create those pre-processed data. I am encountering 2 problems for creating protein's gninatypes files. 1) Remove water and hydrogen from XXX_protein.pdb to generate XXX_nowat.pdb. I only...