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ChatterjeeAyan avatar ChatterjeeAyan commented on May 24, 2024

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

from ai-bind.

P-Wengert avatar P-Wengert commented on May 24, 2024

from ai-bind.

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