Comments (2)
Hi Peter,
Please check the documentation for 'Setting up AI-Bind and Predicting Protein-Ligand Binding (Guidelines for end users)' in the README file. You need to download the data files from https://zenodo.org/record/7226641 and store them in the '/root/data/' directory. We have shared the pre-trained VecNet models. You need to run all the cells in the frontend notebook for making predictions.
We use NVIDIA Tesla T4 GPU(s) + Python 3.6.6 + CUDA 9.0 for AI-Bind. If you want to run AI-Bind without GPU support, you need to retrain the models in https://github.com/ChatterjeeAyan/AI-Bind/blob/main/VecNet/VecNet-Unseen_Nodes.ipynb. I have used T4 GPUs throughout the whole project. You will need to make changes to the code for implementing a non-GPU version.
Hope this information helps.
Thanks,
Ayan
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