PyTorch >= 1.0.0 networkx RDKit >= 2019.03 numpy Python >= 3.6 We can train a molecular language model on a large corpus of unlabeled molecules. We have uploaded a ...
YuelPocket is a deep learning model based on graph neural networks for predicting protein-ligand binding sites. The model operates in two distinct modes: Create a file named wandb_api_key.txt in the ...
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